Chemical : (2R,4S)-4-Chloro-2-(4-methoxyphenyl)-3,4-dihydro-2H-1-benzopyran
Casrn : 88214-58-8 |
MolName : (2R,4S)-4-Chloro-2-(4-methoxyphenyl)-3,4-dihydro-2H-1-benzopyran |
MolecularFormula : C16H15O2Cl |
Smiles : COc1ccc([C@@H](C[C@@H]2Cl)Oc3c2cccc3)cc1 |
InChI : InChI=1S/C16H15ClO2/c1-18-12-8-6-11(7-9-12)16-10-14(17)13-4-2-3-5-15(13)19-16/h2-9,14,16H,10H2,1H3/t14-,16-/m0/s1 |
InChIK : ZRNSQZUGEBMHNR-HOCLYGCPSA-N |
CanonicalSyTyLFy : 86b171f455cf4ccd |
TotalMolweight : 274.746 |
Molweight : 274.746 |
MonoisotopicMass : 274.076057 |
CLogP : 4.6055 |
CLogS : -3.757 |
H Acceptors : 2 |
TotalSurfaceArea : 205.96 |
Relative PSA : 0.097106 |
PolarSurfaceArea : 18.46 |
Druglikeness : -0.57 |
Mutagenic : high |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : allyl/benzyl chloride |
Shape Index : 0.63158 |
Molecula Flexibility : 0.34951 |
Molecular Complexity : 0.76251 |
Fragments : 1 |
Non HAtoms : 19 |
NonCHAtoms : 3 |
Electronegative Atoms : 3 |
StereoCenters : 2 |
Rotatable Bond : 2 |
Rings Closures : 3 |
Small Rings : 3 |
Aromatic Rings : 2 |
Aromatic Atoms : 12 |
Sp3Atoms : 6 |
Symmetricatoms : 2 |
StereoCon : this enantiomer |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 1000304-40-4 | none | none | none | C11H17NO | 179.262 | 2.2651 |
| 100-81-2 | none | none | none | C8H11N | 121.182 | -2.1005 |
| 1000339-29-6 | none | none | none | C14H15N2OBr | 307.19 | -5.8756 |
| 1000018-21-2 | none | none | none | C17H25N3O6S | 399.467 | -41.344 |
| 10001-43-1 | none | none | none | C15H18N6O2 | 314.348 | 4.1828 |
| 100-26-5 | none | none | none | C7H5NO4 | 167.12 | -1.5746 |
| 1000269-51-1 | none | none | none | C13H12NO4B | 257.052 | -12.285 |
| 1000018-58-5 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 100009-92-5 | none | none | none | C20H23NO4 | 341.406 | 4.6216 |
| 100-58-3 | none | none | none | Br.C6H5Mg | 101.411 | -2.3575 |
| 100005-01-4 | none | none | high | C8H21BrSSi2 | 285.397 | -52.815 |
| 100-48-1 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 10-35-5 | none | none | none | C4H6O2BrF | 184.992 | -23.473 |
| 100007-87-2 | none | none | none | C16H9N2OBr | 325.164 | 0.88714 |
| 100031-98-9 | none | none | high | C12H29O4F3Si4 | 406.696 | -100.78 |
| 1000166-63-1 | none | high | none | C20H23N8O2Br | 487.361 | -0.90793 |
| 100007-55-4 | none | none | none | C35H39O19 | 763.676 | -1.2907 |
| 100023-32-3 | high | high | none | CH3O4S.C20H19N2O | 303.384 | 0.7545 |
| 1000025-92-2 | none | none | none | C20H16N2O2 | 316.359 | -6.3825 |
| 100-96-9 | high | none | none | C7H10N2O | 138.169 | -1.7412 |
| 100013-07-8 | none | none | none | C18H32B.Li | 259.263 | -11.013 |
| 100004-93-1 | none | high | none | C16H11NO2 | 249.268 | -1.5746 |
| 100-82-3 | none | none | none | C7H8NF | 125.146 | -3.4112 |
| 100005-79-6 | none | none | none | C12H9NS | 199.276 | -2.6106 |
| 100-00-5 | none | none | none | C6H4NO2Cl | 157.556 | -7.4592 |
| 1000018-24-5 | none | none | none | C12H18N4O3 | 266.3 | -0.33651 |
| 1000068-23-4 | none | low | none | C14H18NO5B | 291.11 | -44.603 |
| 100021-47-4 | none | none | none | C13H17N5O6 | 339.307 | -2.7249 |
| 1000-77-7 | high | high | none | HCl.C6H15NO6S2 | 261.318 | 1.5333 |
| 1000171-05-0 | none | none | none | C27H37O3P | 440.562 | -24.592 |
| 100-45-8 | none | none | high | C7H9N | 107.155 | -10.018 |
| 100-22-1 | high | high | none | C10H16N2 | 164.251 | 0.40939 |
| 100-94-7 | none | none | none | Cl.C16H20N | 226.342 | -1.9788 |
| 1000-90-4 | none | none | none | Zn.C4H7OS2.C4H7OS2 | 135.231 | -2.7683 |
| 100004-79-3 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 100-57-2 | high | low | low | C6H6OHg | 294.703 | -2.3891 |
| 100-39-0 | high | high | none | C7H7Br | 171.037 | -7.8241 |
| 100-87-8 | none | none | none | C7H8O3S | 172.204 | -10.732 |
| 100004-78-2 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 1000160-96-2 | none | none | none | C24H28N2O3.C2H4O2 | 392.497 | 1.9926 |
| 1000018-59-6 | none | none | low | C10H15O2BrS | 279.197 | -14.078 |
| 1000339-45-6 | none | none | high | C8H14O2F2 | 180.193 | -28.199 |
| 100003-81-4 | high | high | none | C8H7N2OClS | 214.676 | 1.4208 |
| 1000-16-4 | none | none | none | C13H30NO3P | 279.359 | -34.244 |
| 1000339-23-0 | none | none | none | C6H5N2O2Br | 217.022 | -3.3311 |
| 1000339-22-9 | none | none | none | C8H5NO4F2 | 217.127 | -8.0943 |
| 100-13-0 | none | none | low | C8H7NO2 | 149.149 | -10.212 |
| 1000017-93-5 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 100-02-7 | none | none | none | C6H5NO3 | 139.11 | -7.5665 |
| 10001-52-2 | high | high | none | C11H10N6O3S | 306.305 | 6.7202 |
| 100009-01-6 | none | none | none | C15H13N3O3 | 283.286 | -2.3895 |
| 100-32-3 | none | none | none | C12H8N2O4S2 | 308.338 | -7.3436 |
| 100008-84-2 | none | none | none | C22H14N2O2 | 338.365 | 3.1859 |
| 100-56-1 | high | low | low | C6H5ClHg | 313.149 | -2.3575 |
| 100001-06-7 | none | none | none | I.C20H28NO | 298.448 | -2.3411 |
| 1000068-65-4 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 1000017-94-6 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 100021-79-2 | none | high | high | C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 100-64-1 | high | high | none | C6H11NO | 113.159 | -6.4182 |
| 100010-00-2 | none | none | none | C20H23NO5 | 357.405 | -3.7157 |
2 Click to Load Molecule - (2R,4S)-4-Chloro-2-(4-methoxyphenyl)-3,4-dihydro-2H-1-benzopyran
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