(E)-3-[4-[(3-chlorophenyl)methoxy]phenyl]-2-cyano-N-(4-nitrophenyl)prop-2-enamide
Formula:C23H16N3O4Cl
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-3-[4-[(3-chlorophenyl)methoxy]phenyl]-2-cyano-N-(4-nitrophenyl)prop-2-enamide is a drug-like molecule.
| MolName | (E)-3-[4-[(3-chlorophenyl)methoxy]phenyl]-2-cyano-N-(4-nitrophenyl)prop-2-enamide |
| MolecularFormula | C23H16N3O4Cl |
| Smiles | N#C/C(/C(Nc(cc1)ccc1[N+]([O-])=O)=O)=C\c(cc1)ccc1OCc1cccc(Cl)c1 |
| InChI | InChI=1S/C23H16ClN3O4/c24-19-3-1-2-17(13-19)15-31-22-10-4-16(5-11-22)12-18(14-25)23(28)26-20-6-8-21(9-7-20)27(29)30/h1-13H,15H2,(H,26,28) |
| InChIK | PUQODRCBJRDABI-UHFFFAOYSA-N |
| TotalMolweight | 433.85 |
| Molweight | 433.85 |
| MonoisotopicMass | 433.082934 |
| CLogP | 4.0208 |
| CLogS | -6.307 |
| H Acceptors | 7 |
| H Donors | 1 |
| TotalSurfaceArea | 331.26 |
| Relative PSA | 0.23691 |
| PolarSurfaceArea | 107.94 |
| Druglikeness | -6.9451 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | twice activated DB; aromatic nitro |
| Shape Index | 0.64516 |
| Fragments | 1 |
| Non HAtoms | 31 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 7 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 3 |
| Symmetricatoms | 4 |
| Amides | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - (E)-3-[4-[(3-chlorophenyl)methoxy]phenyl]-2-cyano-N-(4-nitrophenyl)prop-2-enamide | 2 - (E)-3-[4-[(3-chlorophenyl)methoxy]phenyl]-2-cyano-N-(4-nitrophenyl)prop-2-enamide
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