(E)-3-[4-[(2,4-dichlorophenyl)methoxy]phenyl]-2-(3-nitrobenzoyl)prop-2-enenitrile
Formula:C23H14N2O4Cl2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:high
(E)-3-[4-[(2,4-dichlorophenyl)methoxy]phenyl]-2-(3-nitrobenzoyl)prop-2-enenitrile is a drug-like molecule.
| MolName | (E)-3-[4-[(2,4-dichlorophenyl)methoxy]phenyl]-2-(3-nitrobenzoyl)prop-2-enenitrile |
| MolecularFormula | C23H14N2O4Cl2 |
| Smiles | N#C/C(/C(c1cc([N+]([O-])=O)ccc1)=O)=C\c(cc1)ccc1OCc(ccc(Cl)c1)c1Cl |
| InChI | InChI=1S/C23H14Cl2N2O4/c24-19-7-6-17(22(25)12-19)14-31-21-8-4-15(5-9-21)10-18(13-26)23(28)16-2-1-3-20(11-16)27(29)30/h1-12H,14H2 |
| InChIK | VBIQOQQLZZJLGA-UHFFFAOYSA-N |
| TotalMolweight | 453.28 |
| Molweight | 453.28 |
| MonoisotopicMass | 452.033062 |
| CLogP | 4.7943 |
| CLogS | -7.385 |
| H Acceptors | 6 |
| TotalSurfaceArea | 335.22 |
| Relative PSA | 0.19993 |
| PolarSurfaceArea | 95.91 |
| Druglikeness | -8.9528 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | twice activated DB; aromatic nitro |
| Shape Index | 0.6129 |
| 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 | 2 |
| AcidicOxygens | 1 |
| StereoCon |
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