(E)-2-cyano-3-[4-(naphthalen-1-ylmethoxy)phenyl]-N-[4-nitro-2-(trifluoromethyl)phenyl]prop-2-enamide
Formula:C28H18N3O4F3
Mutagenic:low
Tumorigenic:high
Reproductive Effective:none
(E)-2-cyano-3-[4-(naphthalen-1-ylmethoxy)phenyl]-N-[4-nitro-2-(trifluoromethyl)phenyl]prop-2-enamide is not a drug-like molecule.
| MolName | (E)-2-cyano-3-[4-(naphthalen-1-ylmethoxy)phenyl]-N-[4-nitro-2-(trifluoromethyl)phenyl]prop-2-enamide |
| MolecularFormula | C28H18N3O4F3 |
| Smiles | N#C/C(/C(Nc(cc1)c(C(F)(F)F)cc1[N+]([O-])=O)=O)=C\c(cc1)ccc1OCc1cccc2ccccc12 |
| InChI | InChI=1S/C28H18F3N3O4/c29-28(30,31)25-15-22(34(36)37)10-13-26(25)33-27(35)21(16-32)14-18-8-11-23(12-9-18)38-17-20-6-3-5-19-4-1-2-7-24(19)20/h1-15H,17H2,(H,33,35) |
| InChIK | BTQHRHBRIQRPBH-UHFFFAOYSA-N |
| TotalMolweight | 517.462 |
| Molweight | 517.462 |
| MonoisotopicMass | 517.124941 |
| CLogP | 5.4575 |
| CLogS | -7.955 |
| H Acceptors | 7 |
| H Donors | 1 |
| TotalSurfaceArea | 379.9 |
| Relative PSA | 0.20658 |
| PolarSurfaceArea | 107.94 |
| Druglikeness | -14.213 |
| Mutagenic | low |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | twice activated DB; aromatic nitro |
| Shape Index | 0.55263 |
| Fragments | 1 |
| Non HAtoms | 38 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| Rotatable Bond | 8 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 22 |
| Sp3Atoms | 4 |
| Symmetricatoms | 4 |
| Amides | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - (E)-2-cyano-3-[4-(naphthalen-1-ylmethoxy)phenyl]-N-[4-nitro-2-(trifluoromethyl)phenyl]prop-2-enamide | 2 - (E)-2-cyano-3-[4-(naphthalen-1-ylmethoxy)phenyl]-N-[4-nitro-2-(trifluoromethyl)phenyl]prop-2-enamide
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