[2-[4-(difluoromethoxy)anilino]-2-oxoethyl] (3Z)-3-benzylidene-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate
Formula:C29H22N2O4F2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
[2-[4-(difluoromethoxy)anilino]-2-oxoethyl] (3Z)-3-benzylidene-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate is not a drug-like molecule.
| MolName | [2-[4-(difluoromethoxy)anilino]-2-oxoethyl] (3Z)-3-benzylidene-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate |
| MolecularFormula | C29H22N2O4F2 |
| Smiles | O=C(COC(c1c(CC/C2=C/c3ccccc3)c2nc2ccccc12)=O)Nc(cc1)ccc1OC(F)F |
| InChI | InChI=1S/C29H22F2N2O4/c30-29(31)37-21-13-11-20(12-14-21)32-25(34)17-36-28(35)26-22-8-4-5-9-24(22)33-27-19(10-15-23(26)27)16-18-6-2-1-3-7-18/h1-9,11-14,16,29H,10,15,17H2,(H,32,34) |
| InChIK | FEFDRPTYEWAZEB-UHFFFAOYSA-N |
| TotalMolweight | 500.5 |
| Molweight | 500.5 |
| MonoisotopicMass | 500.154764 |
| CLogP | 5.216 |
| CLogS | -6.567 |
| H Acceptors | 6 |
| H Donors | 1 |
| TotalSurfaceArea | 370.79 |
| Relative PSA | 0.18477 |
| PolarSurfaceArea | 77.52 |
| Druglikeness | -0.94833 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | low |
| Nasty Functions | |
| Shape Index | 0.56757 |
| Fragments | 1 |
| Non HAtoms | 37 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 8 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 22 |
| Sp3Atoms | 6 |
| Symmetricatoms | 5 |
| Amides | 1 |
| Aromatic Nitrogens | 1 |
| StereoCon |
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1 - [2-[4-(difluoromethoxy)anilino]-2-oxoethyl] (3Z)-3-benzylidene-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate | 2 - [2-[4-(difluoromethoxy)anilino]-2-oxoethyl] (3Z)-3-benzylidene-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate
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