(Z)-2-[4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enenitrile
Formula:C23H12N2O3F6
Mutagenic:none
Tumorigenic:high
Reproductive Effective:high
(Z)-2-[4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enenitrile is not a drug-like molecule.
| MolName | (Z)-2-[4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enenitrile |
| MolecularFormula | C23H12N2O3F6 |
| Smiles | N#C/C(/c(cc1)ccc1Oc(ccc(C(F)(F)F)c1)c1[N+]([O-])=O)=C\c1ccc(C(F)(F)F)cc1 |
| InChI | InChI=1S/C23H12F6N2O3/c24-22(25,26)17-5-1-14(2-6-17)11-16(13-30)15-3-8-19(9-4-15)34-21-10-7-18(23(27,28)29)12-20(21)31(32)33/h1-12H |
| InChIK | BJKCXFBGZPFNHL-UHFFFAOYSA-N |
| TotalMolweight | 478.347 |
| Molweight | 478.347 |
| MonoisotopicMass | 478.075211 |
| CLogP | 5.5032 |
| CLogS | -7.942 |
| H Acceptors | 5 |
| TotalSurfaceArea | 331.79 |
| Relative PSA | 0.16269 |
| PolarSurfaceArea | 78.84 |
| Druglikeness | -17.37 |
| Mutagenic | none |
| Tumorigenic | high |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.55882 |
| Fragments | 1 |
| Non HAtoms | 34 |
| NonCHAtoms | 11 |
| Electronegative Atoms | 11 |
| Rotatable Bond | 7 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 4 |
| Symmetricatoms | 8 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - (Z)-2-[4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enenitrile | 2 - (Z)-2-[4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enenitrile
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