Chemical : (2-Chlorophenyl)(5-dodecyl-2-hydroxyphenyl)methanone
Casrn : 61679-46-7 |
MolName : (2-Chlorophenyl)(5-dodecyl-2-hydroxyphenyl)methanone |
MolecularFormula : C25H33O2Cl |
Smiles : CCCCCCCCCCCCc(cc1)cc(C(c(cccc2)c2Cl)=O)c1O |
InChI : InChI=1S/C25H33ClO2/c1-2-3-4-5-6-7-8-9-10-11-14-20-17-18-24(27)22(19-20)25(28)21-15-12-13-16-23(21)26/h12-13,15-19,27H,2-11,14H2,1H3 |
InChIK : XEXCTCVLWHUFJH-UHFFFAOYSA-N |
CanonicalSyTyLFy : 64fec56fb0f46a79 |
TotalMolweight : 400.988 |
Molweight : 400.988 |
MonoisotopicMass : 400.216907 |
CLogP : 8.3534 |
CLogS : -7.359 |
H Acceptors : 2 |
H Donors : 1 |
TotalSurfaceArea : 336.16 |
Relative PSA : 0.077761 |
PolarSurfaceArea : 37.3 |
Druglikeness : -18.989 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.71429 |
Molecula Flexibility : 0.55828 |
Molecular Complexity : 0.77749 |
Fragments : 1 |
Non HAtoms : 28 |
NonCHAtoms : 3 |
Electronegative Atoms : 3 |
Rotatable Bond : 13 |
Rings Closures : 2 |
Small Rings : 2 |
Aromatic Rings : 2 |
Aromatic Atoms : 12 |
Sp3Atoms : 13 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100-99-2 | none | none | low | C12H27Al | 198.328 | -22.009 |
| 100008-84-2 | none | none | none | C22H14N2O2 | 338.365 | 3.1859 |
| 1000339-31-0 | none | none | high | C12H16NCl | 209.719 | 0.65299 |
| 1000339-36-5 | none | none | none | C16H19NO3S | 305.397 | -3.4866 |
| 1000269-65-7 | none | none | none | C12H19N3 | 205.304 | 0.25629 |
| 1000068-25-6 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 1000-56-2 | none | none | none | C3H7O4S.Na | 139.151 | -6.9141 |
| 100004-78-2 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 100-68-5 | none | none | none | C7H8S | 124.207 | -1.735 |
| 100020-94-8 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 1000339-22-9 | none | none | none | C8H5NO4F2 | 217.127 | -8.0943 |
| 1000-86-8 | none | none | none | C7H12 | 96.1723 | -10.397 |
| 1000-67-5 | none | none | high | C4H9O4S.Na | 153.177 | -10.412 |
| 100005-68-3 | none | none | none | C13H12O4 | 232.234 | -4.9451 |
| 1000-91-5 | none | none | high | C5H14OSi | 118.251 | -35.679 |
| 100032-79-9 | none | high | none | C6H6N3O2Br.HCl | 232.037 | -11.653 |
| 1000010-11-6 | none | none | none | C28H44N2O2 | 440.669 | -21.689 |
| 10000-20-1 | none | low | high | C12H32N2Si2 | 260.572 | -64.51 |
| 100020-83-5 | none | none | low | C7H11O3B | 153.972 | -20.814 |
| 1000018-71-2 | none | none | high | C14H19N3O4 | 293.322 | -2.5213 |
| 10-35-5 | none | none | none | C4H6O2BrF | 184.992 | -23.473 |
| 1000018-44-9 | none | none | none | C13H16N2O5 | 280.279 | -2.3885 |
| 1000339-52-5 | none | none | none | C7H3N2O2F | 166.111 | -12.761 |
| 100-49-2 | none | none | none | C7H14O | 114.187 | -9.3679 |
| 100-38-9 | none | none | high | C6H15NS | 133.258 | 0.17671 |
| 100027-33-6 | none | none | none | I.C21H27N2O | 323.458 | 3.6949 |
| 1000018-07-4 | none | none | none | C14H13N3O | 239.277 | 1.9531 |
| 1000018-39-2 | high | high | low | C13H20N2O2S | 268.38 | 1.9315 |
| 100004-81-7 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 100-73-2 | high | none | none | C6H8O2 | 112.128 | -6.3422 |
| 1000-78-8 | high | low | none | C11H24N2 | 184.326 | -10.254 |
| 10000-42-7 | high | high | low | C20H18N4O3 | 362.388 | -5.7793 |
| 10001-51-1 | none | none | none | C9H18N2O | 170.255 | 5.9677 |
| 100-76-5 | none | none | high | C7H13N | 111.187 | 3.5517 |
| 1000025-59-1 | none | none | none | C14H11O3Cl | 262.691 | -1.449 |
| 100-40-3 | none | none | high | C8H12 | 108.183 | -9.1684 |
| 100-56-1 | high | low | low | C6H5ClHg | 313.149 | -2.3575 |
| 100009-99-2 | low | high | none | C21H25NO4 | 355.433 | 2.9337 |
| 100-59-4 | none | none | none | Cl.C6H5Mg | 101.411 | -2.3575 |
| 1000058-38-7 | none | none | none | C11H12N2O2 | 204.228 | -4.6529 |
| 1000339-24-1 | none | none | none | C7H4NOF | 137.113 | -7.3916 |
| 100-82-3 | none | none | none | C7H8NF | 125.146 | -3.4112 |
| 1000160-96-2 | none | none | none | C24H28N2O3.C2H4O2 | 392.497 | 1.9926 |
| 100-41-4 | high | high | high | C8H10 | 106.167 | -2.68 |
| 100010-21-7 | none | none | none | C14H21NO | 219.327 | -4.2999 |
| 1000-50-6 | none | none | high | C6H15ClSi | 150.724 | -84.768 |
| 1000339-30-9 | none | none | none | C8H10N3Cl | 183.641 | 2.1 |
| 100021-85-0 | none | high | high | H3O4P.C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 100-17-4 | none | none | none | C7H7NO3 | 153.137 | -7.2945 |
| 10-13-2009 | none | none | none | C15H14O5 | 274.271 | -1.4702 |
| 1000166-63-1 | none | high | none | C20H23N8O2Br | 487.361 | -0.90793 |
| 100021-46-3 | none | none | none | C9H11NO2 | 165.191 | -3.1955 |
| 100-45-8 | none | none | high | C7H9N | 107.155 | -10.018 |
| 1000120-98-8 | high | none | high | C230H305N67O122P19S19 | 7158.06 | -20.81 |
| 100-93-6 | high | high | high | C19H18N2O2S | 338.43 | -12.848 |
| 1000335-27-2 | none | none | none | C10H15N4OCl | 242.709 | 0.81574 |
| 100010-00-2 | none | none | none | C20H23NO5 | 357.405 | -3.7157 |
| 1000-36-8 | none | none | none | C11H25O3P | 236.29 | -27.011 |
| 100031-88-7 | none | none | high | C10H30O3Si4 | 310.689 | -53.619 |
| 100-52-7 | high | high | high | C7H6O | 106.124 | -4.225 |