[2-[2-(difluoromethoxy)anilino]-2-oxoethyl] (3E)-3-[(4-chlorophenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate
Formula:C29H21N2O4ClF2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
[2-[2-(difluoromethoxy)anilino]-2-oxoethyl] (3E)-3-[(4-chlorophenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate is not a drug-like molecule.
| MolName | [2-[2-(difluoromethoxy)anilino]-2-oxoethyl] (3E)-3-[(4-chlorophenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate |
| MolecularFormula | C29H21N2O4ClF2 |
| Smiles | O=C(COC(c1c(CC/C2=C\c(cc3)ccc3Cl)c2nc2ccccc12)=O)Nc(cccc1)c1OC(F)F |
| InChI | InChI=1S/C29H21ClF2N2O4/c30-19-12-9-17(10-13-19)15-18-11-14-21-26(20-5-1-2-6-22(20)34-27(18)21)28(36)37-16-25(35)33-23-7-3-4-8-24(23)38-29(31)32/h1-10,12-13,15,29H,11,14,16H2,(H,33,35) |
| InChIK | VQSILBDJCIXHMI-UHFFFAOYSA-N |
| TotalMolweight | 534.945 |
| Molweight | 534.945 |
| MonoisotopicMass | 534.115791 |
| CLogP | 5.822 |
| CLogS | -7.303 |
| H Acceptors | 6 |
| H Donors | 1 |
| TotalSurfaceArea | 386.21 |
| Relative PSA | 0.17739 |
| PolarSurfaceArea | 77.52 |
| Druglikeness | -0.87773 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.52632 |
| 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 |
| Amides | 1 |
| Aromatic Nitrogens | 1 |
| StereoCon |
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1 - [2-[2-(difluoromethoxy)anilino]-2-oxoethyl] (3E)-3-[(4-chlorophenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate | 2 - [2-[2-(difluoromethoxy)anilino]-2-oxoethyl] (3E)-3-[(4-chlorophenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate
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