[3-(trifluoromethyl)phenyl]methyl (3E)-3-[(4-chlorophenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate
Formula:C28H19NO2ClF3
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
[3-(trifluoromethyl)phenyl]methyl (3E)-3-[(4-chlorophenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate is not a drug-like molecule.
| MolName | [3-(trifluoromethyl)phenyl]methyl (3E)-3-[(4-chlorophenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate |
| MolecularFormula | C28H19NO2ClF3 |
| Smiles | O=C(c1c(CC/C2=C\c(cc3)ccc3Cl)c2nc2ccccc12)OCc1cc(C(F)(F)F)ccc1 |
| InChI | InChI=1S/C28H19ClF3NO2/c29-21-11-8-17(9-12-21)14-19-10-13-23-25(22-6-1-2-7-24(22)33-26(19)23)27(34)35-16-18-4-3-5-20(15-18)28(30,31)32/h1-9,11-12,14-15H,10,13,16H2 |
| InChIK | LWORTROYXOELOB-UHFFFAOYSA-N |
| TotalMolweight | 493.911 |
| Molweight | 493.911 |
| MonoisotopicMass | 493.10564 |
| CLogP | 7.1266 |
| CLogS | -7.508 |
| H Acceptors | 3 |
| TotalSurfaceArea | 351.26 |
| Relative PSA | 0.096823 |
| PolarSurfaceArea | 39.19 |
| Druglikeness | -8.2384 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.51429 |
| Fragments | 1 |
| Non HAtoms | 35 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 6 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 22 |
| Sp3Atoms | 5 |
| Symmetricatoms | 4 |
| Aromatic Nitrogens | 1 |
| StereoCon |
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1 - [3-(trifluoromethyl)phenyl]methyl (3E)-3-[(4-chlorophenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate | 2 - [3-(trifluoromethyl)phenyl]methyl (3E)-3-[(4-chlorophenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate
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