(E)-N-(4-chloro-2-nitrophenyl)-2-cyano-3-[3,5-dichloro-4-[(2-chlorophenyl)methoxy]phenyl]prop-2-enamide
Formula:C23H13N3O4Cl4
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-N-(4-chloro-2-nitrophenyl)-2-cyano-3-[3,5-dichloro-4-[(2-chlorophenyl)methoxy]phenyl]prop-2-enamide is not a drug-like molecule.
| MolName | (E)-N-(4-chloro-2-nitrophenyl)-2-cyano-3-[3,5-dichloro-4-[(2-chlorophenyl)methoxy]phenyl]prop-2-enamide |
| MolecularFormula | C23H13N3O4Cl4 |
| Smiles | N#C/C(/C(Nc(ccc(Cl)c1)c1[N+]([O-])=O)=O)=C\c(cc1Cl)cc(Cl)c1OCc(cccc1)c1Cl |
| InChI | InChI=1S/C23H13Cl4N3O4/c24-16-5-6-20(21(10-16)30(32)33)29-23(31)15(11-28)7-13-8-18(26)22(19(27)9-13)34-12-14-3-1-2-4-17(14)25/h1-10H,12H2,(H,29,31) |
| InChIK | WLVRLLXRXAGLOH-UHFFFAOYSA-N |
| TotalMolweight | 537.185 |
| Molweight | 537.185 |
| MonoisotopicMass | 534.966015 |
| CLogP | 5.8388 |
| CLogS | -8.515 |
| H Acceptors | 7 |
| H Donors | 1 |
| TotalSurfaceArea | 377.52 |
| Relative PSA | 0.20788 |
| PolarSurfaceArea | 107.94 |
| Druglikeness | -6.9451 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | twice activated DB; aromatic nitro |
| Shape Index | 0.55882 |
| Fragments | 1 |
| Non HAtoms | 34 |
| NonCHAtoms | 11 |
| Electronegative Atoms | 11 |
| Rotatable Bond | 7 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 3 |
| Symmetricatoms | 3 |
| Amides | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - (E)-N-(4-chloro-2-nitrophenyl)-2-cyano-3-[3,5-dichloro-4-[(2-chlorophenyl)methoxy]phenyl]prop-2-enamide | 2 - (E)-N-(4-chloro-2-nitrophenyl)-2-cyano-3-[3,5-dichloro-4-[(2-chlorophenyl)methoxy]phenyl]prop-2-enamide
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