[2-[4-(difluoromethoxy)phenyl]-2-oxoethyl] (3E)-3-[(3,4-dichlorophenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate
Formula:C29H19NO4Cl2F2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
[2-[4-(difluoromethoxy)phenyl]-2-oxoethyl] (3E)-3-[(3,4-dichlorophenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate is not a drug-like molecule.
| MolName | [2-[4-(difluoromethoxy)phenyl]-2-oxoethyl] (3E)-3-[(3,4-dichlorophenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate |
| MolecularFormula | C29H19NO4Cl2F2 |
| Smiles | O=C(COC(c1c(CC/C2=C\c(cc3)cc(Cl)c3Cl)c2nc2ccccc12)=O)c(cc1)ccc1OC(F)F |
| InChI | InChI=1S/C29H19Cl2F2NO4/c30-22-12-5-16(14-23(22)31)13-18-8-11-21-26(20-3-1-2-4-24(20)34-27(18)21)28(36)37-15-25(35)17-6-9-19(10-7-17)38-29(32)33/h1-7,9-10,12-14,29H,8,11,15H2 |
| InChIK | KVDDAVGIELMAHM-UHFFFAOYSA-N |
| TotalMolweight | 554.375 |
| Molweight | 554.375 |
| MonoisotopicMass | 553.065919 |
| CLogP | 6.5955 |
| CLogS | -8.381 |
| H Acceptors | 5 |
| TotalSurfaceArea | 390.17 |
| Relative PSA | 0.14622 |
| PolarSurfaceArea | 65.49 |
| Druglikeness | -1.6152 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.55263 |
| Fragments | 1 |
| Non HAtoms | 38 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 8 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 22 |
| Sp3Atoms | 6 |
| Symmetricatoms | 3 |
| Aromatic Nitrogens | 1 |
| StereoCon |
Click to Load Molecule:
1 - [2-[4-(difluoromethoxy)phenyl]-2-oxoethyl] (3E)-3-[(3,4-dichlorophenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate | 2 - [2-[4-(difluoromethoxy)phenyl]-2-oxoethyl] (3E)-3-[(3,4-dichlorophenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate
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