(E)-N-(2-chloro-4-nitrophenyl)-3-[2-[(2-chlorophenyl)methoxy]phenyl]-2-cyanoprop-2-enamide
Formula:C23H15N3O4Cl2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-N-(2-chloro-4-nitrophenyl)-3-[2-[(2-chlorophenyl)methoxy]phenyl]-2-cyanoprop-2-enamide is a drug-like molecule.
| MolName | (E)-N-(2-chloro-4-nitrophenyl)-3-[2-[(2-chlorophenyl)methoxy]phenyl]-2-cyanoprop-2-enamide |
| MolecularFormula | C23H15N3O4Cl2 |
| Smiles | N#C/C(/C(Nc(ccc([N+]([O-])=O)c1)c1Cl)=O)=C\c(cccc1)c1OCc(cccc1)c1Cl |
| InChI | InChI=1S/C23H15Cl2N3O4/c24-19-7-3-1-6-16(19)14-32-22-8-4-2-5-15(22)11-17(13-26)23(29)27-21-10-9-18(28(30)31)12-20(21)25/h1-12H,14H2,(H,27,29) |
| InChIK | SHZWHLOGCKKKBQ-UHFFFAOYSA-N |
| TotalMolweight | 468.295 |
| Molweight | 468.295 |
| MonoisotopicMass | 467.043961 |
| CLogP | 4.6268 |
| CLogS | -7.043 |
| H Acceptors | 7 |
| H Donors | 1 |
| TotalSurfaceArea | 346.68 |
| Relative PSA | 0.22638 |
| PolarSurfaceArea | 107.94 |
| Druglikeness | -6.9451 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | low |
| Nasty Functions | twice activated DB; aromatic nitro |
| Shape Index | 0.5625 |
| Fragments | 1 |
| Non HAtoms | 32 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 7 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 3 |
| Amides | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - (E)-N-(2-chloro-4-nitrophenyl)-3-[2-[(2-chlorophenyl)methoxy]phenyl]-2-cyanoprop-2-enamide | 2 - (E)-N-(2-chloro-4-nitrophenyl)-3-[2-[(2-chlorophenyl)methoxy]phenyl]-2-cyanoprop-2-enamide
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