2-[[4-[(E)-2-cyano-3-(3-nitrophenyl)-3-oxoprop-1-enyl]phenoxy]methyl]benzonitrile
Formula:C24H15N3O4
Mutagenic:none
Tumorigenic:none
Reproductive Effective:high
2-[[4-[(E)-2-cyano-3-(3-nitrophenyl)-3-oxoprop-1-enyl]phenoxy]methyl]benzonitrile is a drug-like molecule.
| MolName | 2-[[4-[(E)-2-cyano-3-(3-nitrophenyl)-3-oxoprop-1-enyl]phenoxy]methyl]benzonitrile |
| MolecularFormula | C24H15N3O4 |
| Smiles | N#C/C(/C(c1cccc([N+]([O-])=O)c1)=O)=C\c(cc1)ccc1OCc(cccc1)c1C#N |
| InChI | InChI=1S/C24H15N3O4/c25-14-19-4-1-2-5-20(19)16-31-23-10-8-17(9-11-23)12-21(15-26)24(28)18-6-3-7-22(13-18)27(29)30/h1-13H,16H2 |
| InChIK | WXXNJOJMIBSFTA-UHFFFAOYSA-N |
| TotalMolweight | 409.4 |
| Molweight | 409.4 |
| MonoisotopicMass | 409.106257 |
| CLogP | 3.4179 |
| CLogS | -6.686 |
| H Acceptors | 7 |
| TotalSurfaceArea | 326.09 |
| Relative PSA | 0.24711 |
| PolarSurfaceArea | 119.7 |
| Druglikeness | -9.0595 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | twice activated DB; aromatic nitro |
| Shape Index | 0.58065 |
| Fragments | 1 |
| Non HAtoms | 31 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| 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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1 - 2-[[4-[(E)-2-cyano-3-(3-nitrophenyl)-3-oxoprop-1-enyl]phenoxy]methyl]benzonitrile | 2 - 2-[[4-[(E)-2-cyano-3-(3-nitrophenyl)-3-oxoprop-1-enyl]phenoxy]methyl]benzonitrile
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