Acetic acid, ((2-(p-chlorobenzamido)-p-tolyl)oxy)-
CAS Number: 6239-19-6
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Cc(cc1)cc(NC(c(cc2)ccc2Cl)=O)c1OCC(O)=O
Molecule Information
Mutagenic: none Tumorigenic: none Irritant: none
Formula
C16H14NO4Cl
Molecular Weight
319.743
Drug-likeness
0.99987
CAS
6239-19-6
InChI key
ATCCULIXHDBBSP-UHFFFAOYSA-N
SMILES
Cc(cc1)cc(NC(c(cc2)ccc2Cl)=O)c1OCC(O)=O
ChemrytIQ
CAS Information Snapshot
Mutagenic
none
Tumorigenic
none
Handling Watch
Irritant: none | Reproductive effective: low
| Property | Value |
| CAS Number | 6239-19-6 |
| Molecule Name | Acetic acid, ((2-(p-chlorobenzamido)-p-tolyl)oxy)- |
| Molecular Formula | C16H14NO4Cl |
| SMILES | Cc(cc1)cc(NC(c(cc2)ccc2Cl)=O)c1OCC(O)=O |
| InChI | InChI=1S/C16H14ClNO4/c1-10-2-7-14(22-9-15(19)20)13(8-10)18-16(21)11-3-5-12(17)6-4-11/h2-8H,9H2,1H3,(H,18,21)(H,19,20) |
| InChI Key | ATCCULIXHDBBSP-UHFFFAOYSA-N |
| CanonicalSyTyLFy | 33398acb0b293619 |
| TotalMolweight | 319.743 |
| Molecular Weight | 319.743 |
| MonoisotopicMass | 319.061136 |
| CLogP | 2.817 |
| CLogS | -4.001 |
| H Acceptors | 5 |
| H Donors | 2 |
| TotalSurfaceArea | 237.77 |
| Relative PSA | 0.25504 |
| PolarSurfaceArea | 75.63 |
| Drug-likeness | 0.99987 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | low |
| Irritant | none |
| Shape Index | 0.59091 |
| Molecula Flexibility | 0.3908 |
| Molecular Complexity | 0.73945 |
| Fragments | 1 |
| Non HAtoms | 22 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| Rotatable Bond | 5 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 4 |
| Symmetricatoms | 2 |
| Amides | 1 |
| AcidicOxygens | 1 |
| Property | Value |
| CAS Number | 6239-19-6 |
| Molecule Name | Acetic acid, ((2-(p-chlorobenzamido)-p-tolyl)oxy)- |
| Molecular Formula | C16H14NO4Cl |
| SMILES | Cc(cc1)cc(NC(c(cc2)ccc2Cl)=O)c1OCC(O)=O |
| InChI | InChI=1S/C16H14ClNO4/c1-10-2-7-14(22-9-15(19)20)13(8-10)18-16(21)11-3-5-12(17)6-4-11/h2-8H,9H2,1H3,(H,18,21)(H,19,20) |
| InChI Key | ATCCULIXHDBBSP-UHFFFAOYSA-N |
| CanonicalSyTyLFy | 33398acb0b293619 |
| TotalMolweight | 319.743 |
| Molecular Weight | 319.743 |
| MonoisotopicMass | 319.061136 |
| CLogP | 2.817 |
| CLogS | -4.001 |
| H Acceptors | 5 |
| H Donors | 2 |
| TotalSurfaceArea | 237.77 |
| Relative PSA | 0.25504 |
| PolarSurfaceArea | 75.63 |
| Drug-likeness | 0.99987 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | low |
| Irritant | none |
| Shape Index | 0.59091 |
| Molecula Flexibility | 0.3908 |
| Molecular Complexity | 0.73945 |
| Fragments | 1 |
| Non HAtoms | 22 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| Rotatable Bond | 5 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 4 |
| Symmetricatoms | 2 |
| Amides | 1 |
| AcidicOxygens | 1 |
| Property | Value |
| CAS Number | 6239-19-6 |
| Molecule Name | Acetic acid, ((2-(p-chlorobenzamido)-p-tolyl)oxy)- |
| Molecular Formula | C16H14NO4Cl |
| SMILES | Cc(cc1)cc(NC(c(cc2)ccc2Cl)=O)c1OCC(O)=O |
| InChI | InChI=1S/C16H14ClNO4/c1-10-2-7-14(22-9-15(19)20)13(8-10)18-16(21)11-3-5-12(17)6-4-11/h2-8H,9H2,1H3,(H,18,21)(H,19,20) |
| InChI Key | ATCCULIXHDBBSP-UHFFFAOYSA-N |
| CanonicalSyTyLFy | 33398acb0b293619 |
| TotalMolweight | 319.743 |
| Molecular Weight | 319.743 |
| MonoisotopicMass | 319.061136 |
| CLogP | 2.817 |
| CLogS | -4.001 |
| H Acceptors | 5 |
| H Donors | 2 |
| TotalSurfaceArea | 237.77 |
| Relative PSA | 0.25504 |
| PolarSurfaceArea | 75.63 |
| Drug-likeness | 0.99987 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | low |
| Irritant | none |
| Shape Index | 0.59091 |
| Molecula Flexibility | 0.3908 |
| Molecular Complexity | 0.73945 |
| Fragments | 1 |
| Non HAtoms | 22 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| Rotatable Bond | 5 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 4 |
| Symmetricatoms | 2 |
| Amides | 1 |
| AcidicOxygens | 1 |
Related CAS
Randomized CAS records for additional exploration.
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness | ChemrytIQ |
| 1000018-51-8 | none | none | none | C10H10N2O2S2 | 254.333 | 1.3137 | ChemrytIQ |
| 100021-81-6 | none | none | none | H3O4P.C20H42N2O | 326.566 | -22.282 | ChemrytIQ |
| 100022-13-7 | none | none | none | HCl.C20H21NO4 | 339.39 | 2.3133 | ChemrytIQ |
| 1000018-48-3 | none | none | none | C12H15NO4S | 269.32 | 1.5148 | ChemrytIQ |
| 100016-58-8 | none | high | none | C19H19NO5 | 341.362 | 1.8385 | ChemrytIQ |
| 1000-91-5 | none | none | high | C5H14OSi | 118.251 | -35.679 | ChemrytIQ |
| 100020-34-6 | none | none | none | C13H18S2 | 238.418 | -0.23079 | ChemrytIQ |
| 100-19-6 | none | none | none | C8H7NO3 | 165.148 | -7.0365 | ChemrytIQ |
| 100-28-7 | high | low | low | C7H4N2O3 | 164.12 | -21.552 | ChemrytIQ |
| 100-77-6 | none | none | none | C6H4N2Cl.Cl | 139.565 | -4.1248 | ChemrytIQ |
| 1000068-26-7 | none | none | none | C13H15NO4BF | 279.074 | -46.077 | ChemrytIQ |
| 100-91-4 | none | none | high | C17H25NO3 | 291.39 | 3.3475 | ChemrytIQ |
| 100-74-3 | high | none | high | C6H13NO | 115.175 | 3.7593 | ChemrytIQ |
| 100023-32-3 | high | high | none | CH3O4S.C20H19N2O | 303.384 | 0.7545 | ChemrytIQ |
| 1000339-34-3 | none | none | none | C11H12N3OBr | 282.14 | -5.9074 | ChemrytIQ |
| 100-82-3 | none | none | none | C7H8NF | 125.146 | -3.4112 | ChemrytIQ |
| 100-07-2 | high | high | low | C8H7O2Cl | 170.595 | -10.49 | ChemrytIQ |
| 100-51-6 | high | high | high | C7H8O | 108.14 | -2.2456 | ChemrytIQ |
| 100-76-5 | none | none | high | C7H13N | 111.187 | 3.5517 | ChemrytIQ |
| 100-90-3 | none | none | none | C14H16N4O3S | 320.372 | 4.7301 | ChemrytIQ |
| 1000160-97-3 | none | none | none | C24H28N2O3.C11H8O3 | 392.497 | 1.9926 | ChemrytIQ |
| 1000339-54-7 | none | none | none | C9H7O2F3 | 204.147 | -11.176 | ChemrytIQ |
| 10002-30-9 | none | none | none | C12H9NOS | 215.275 | 0.083087 | ChemrytIQ |
| 1000-63-1 | none | none | high | C8H18O | 130.23 | -19.78 | ChemrytIQ |
| 1000025-93-3 | none | none | none | C20H17NO4 | 335.358 | -1.6731 | ChemrytIQ |
| 100021-47-4 | none | none | none | C13H17N5O6 | 339.307 | -2.7249 | ChemrytIQ |
| 1000304-40-4 | none | none | none | C11H17NO | 179.262 | 2.2651 | ChemrytIQ |
| 10002-06-9 | none | none | none | C10H8N3ClS | 237.714 | 2.0874 | ChemrytIQ |
| 100-11-8 | low | high | none | C7H6NO2Br | 216.034 | -13.162 | ChemrytIQ |
| 10002-37-6 | none | none | none | C9H16N2O | 168.239 | -3.8085 | ChemrytIQ |
| 100-23-2 | none | high | none | C8H10N2O2 | 166.179 | -5.0759 | ChemrytIQ |
| 100-89-0 | none | none | low | C18H36O6B2 | 370.1 | -16.157 | ChemrytIQ |
| 10001-82-8 | none | none | none | C24H26N4O5S | 482.559 | 9.4242 | ChemrytIQ |
| 100005-79-6 | none | none | none | C12H9NS | 199.276 | -2.6106 | ChemrytIQ |
| 1000018-44-9 | none | none | none | C13H16N2O5 | 280.279 | -2.3885 | ChemrytIQ |
| 1000269-67-9 | none | none | none | C13H22N4 | 234.346 | 0.99367 | ChemrytIQ |
| 100001-06-7 | none | none | none | I.C20H28NO | 298.448 | -2.3411 | ChemrytIQ |
| 100010-02-4 | none | none | none | C14H23NO | 221.343 | -6.1109 | ChemrytIQ |
| 1000284-53-6 | none | none | high | C18H36O2 | 284.482 | -15.583 | ChemrytIQ |
| 1000339-31-0 | none | none | high | C12H16NCl | 209.719 | 0.65299 | ChemrytIQ |
| 100-14-1 | high | high | low | C7H6NO2Cl | 171.583 | -7.5061 | ChemrytIQ |
| 100-66-3 | high | none | high | C7H8O | 108.14 | -2.0846 | ChemrytIQ |
| 100-48-1 | none | none | none | C6H4N2 | 104.112 | -6.0498 | ChemrytIQ |
| 1000166-63-1 | none | high | none | C20H23N8O2Br | 487.361 | -0.90793 | ChemrytIQ |
| 1000018-59-6 | none | none | low | C10H15O2BrS | 279.197 | -14.078 | ChemrytIQ |
| 100-96-9 | high | none | none | C7H10N2O | 138.169 | -1.7412 | ChemrytIQ |
| 1000018-24-5 | none | none | none | C12H18N4O3 | 266.3 | -0.33651 | ChemrytIQ |
| 100-47-0 | high | none | high | C7H5N | 103.124 | -6.0498 | ChemrytIQ |
| 1000-86-8 | none | none | none | C7H12 | 96.1723 | -10.397 | ChemrytIQ |
| 017257-81-7 | none | none | none | C6H10O2 | 114.143 | 0.9106 | ChemrytIQ |
| 100-99-2 | none | none | low | C12H27Al | 198.328 | -22.009 | ChemrytIQ |
| 100-02-7 | none | none | none | C6H5NO3 | 139.11 | -7.5665 | ChemrytIQ |
| 10001-43-1 | none | none | none | C15H18N6O2 | 314.348 | 4.1828 | ChemrytIQ |
| 100005-12-7 | none | none | low | C11H10NCl | 191.66 | 2.2675 | ChemrytIQ |
| 100008-36-4 | none | none | none | C17H22O2 | 258.36 | -5.6379 | ChemrytIQ |
| 100-70-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 | ChemrytIQ |
| 1000269-51-1 | none | none | none | C13H12NO4B | 257.052 | -12.285 | ChemrytIQ |
| 100-29-8 | none | none | none | C8H9NO3 | 167.163 | -8.928 | ChemrytIQ |
| 100-49-2 | none | none | none | C7H14O | 114.187 | -9.3679 | ChemrytIQ |
| 1000-40-4 | high | none | low | C10H24S2Sn | 327.143 | -7.0269 | ChemrytIQ |