(E)-2-cyano-N-[4-nitro-2-(trifluoromethyl)phenyl]-3-(4-phenylmethoxyphenyl)prop-2-enamide
Formula:C24H16N3O4F3
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-2-cyano-N-[4-nitro-2-(trifluoromethyl)phenyl]-3-(4-phenylmethoxyphenyl)prop-2-enamide is a drug-like molecule.
| MolName | (E)-2-cyano-N-[4-nitro-2-(trifluoromethyl)phenyl]-3-(4-phenylmethoxyphenyl)prop-2-enamide |
| MolecularFormula | C24H16N3O4F3 |
| Smiles | N#C/C(/C(Nc(cc1)c(C(F)(F)F)cc1[N+]([O-])=O)=O)=C\c(cc1)ccc1OCc1ccccc1 |
| InChI | InChI=1S/C24H16F3N3O4/c25-24(26,27)21-13-19(30(32)33)8-11-22(21)29-23(31)18(14-28)12-16-6-9-20(10-7-16)34-15-17-4-2-1-3-5-17/h1-13H,15H2,(H,29,31) |
| InChIK | HMPFQJHKBYULPO-UHFFFAOYSA-N |
| TotalMolweight | 467.402 |
| Molweight | 467.402 |
| MonoisotopicMass | 467.109291 |
| CLogP | 4.2631 |
| CLogS | -6.349 |
| H Acceptors | 7 |
| H Donors | 1 |
| TotalSurfaceArea | 345.3 |
| Relative PSA | 0.22728 |
| PolarSurfaceArea | 107.94 |
| Druglikeness | -14.213 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | twice activated DB; aromatic nitro |
| Shape Index | 0.58824 |
| Fragments | 1 |
| Non HAtoms | 34 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| Rotatable Bond | 8 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 4 |
| Symmetricatoms | 6 |
| Amides | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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