(E)-2-cyano-3-[4-[(2,4-dichlorophenyl)methoxy]phenyl]-N-(2-hydroxy-4-nitrophenyl)prop-2-enamide
Formula:C23H15N3O5Cl2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-2-cyano-3-[4-[(2,4-dichlorophenyl)methoxy]phenyl]-N-(2-hydroxy-4-nitrophenyl)prop-2-enamide is a drug-like molecule.
| MolName | (E)-2-cyano-3-[4-[(2,4-dichlorophenyl)methoxy]phenyl]-N-(2-hydroxy-4-nitrophenyl)prop-2-enamide |
| MolecularFormula | C23H15N3O5Cl2 |
| Smiles | N#C/C(/C(Nc(ccc([N+]([O-])=O)c1)c1O)=O)=C\c(cc1)ccc1OCc(ccc(Cl)c1)c1Cl |
| InChI | InChI=1S/C23H15Cl2N3O5/c24-17-4-3-15(20(25)10-17)13-33-19-6-1-14(2-7-19)9-16(12-26)23(30)27-21-8-5-18(28(31)32)11-22(21)29/h1-11,29H,13H2,(H,27,30) |
| InChIK | CWEFOVWHFXFJKC-UHFFFAOYSA-N |
| TotalMolweight | 484.294 |
| Molweight | 484.294 |
| MonoisotopicMass | 483.038876 |
| CLogP | 4.2811 |
| CLogS | -6.747 |
| H Acceptors | 8 |
| H Donors | 2 |
| TotalSurfaceArea | 353.03 |
| Relative PSA | 0.25941 |
| PolarSurfaceArea | 128.17 |
| Druglikeness | -6.9095 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | twice activated DB; aromatic nitro |
| Shape Index | 0.63636 |
| Fragments | 1 |
| Non HAtoms | 33 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| Rotatable Bond | 7 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 4 |
| Symmetricatoms | 2 |
| Amides | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - (E)-2-cyano-3-[4-[(2,4-dichlorophenyl)methoxy]phenyl]-N-(2-hydroxy-4-nitrophenyl)prop-2-enamide | 2 - (E)-2-cyano-3-[4-[(2,4-dichlorophenyl)methoxy]phenyl]-N-(2-hydroxy-4-nitrophenyl)prop-2-enamide
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