[4-[(E)-2-cyano-3-oxo-3-[2-(trifluoromethyl)anilino]prop-1-enyl]phenyl] 4-chlorobenzoate
Formula:C24H14N2O3ClF3
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
[4-[(E)-2-cyano-3-oxo-3-[2-(trifluoromethyl)anilino]prop-1-enyl]phenyl] 4-chlorobenzoate is not a drug-like molecule.
| MolName | [4-[(E)-2-cyano-3-oxo-3-[2-(trifluoromethyl)anilino]prop-1-enyl]phenyl] 4-chlorobenzoate |
| MolecularFormula | C24H14N2O3ClF3 |
| Smiles | N#C/C(/C(Nc1c(C(F)(F)F)cccc1)=O)=C\c(cc1)ccc1OC(c(cc1)ccc1Cl)=O |
| InChI | InChI=1S/C24H14ClF3N2O3/c25-18-9-7-16(8-10-18)23(32)33-19-11-5-15(6-12-19)13-17(14-29)22(31)30-21-4-2-1-3-20(21)24(26,27)28/h1-13H,(H,30,31) |
| InChIK | VUABVZXBIZZVAD-UHFFFAOYSA-N |
| TotalMolweight | 470.833 |
| Molweight | 470.833 |
| MonoisotopicMass | 470.064504 |
| CLogP | 5.8731 |
| CLogS | -6.754 |
| H Acceptors | 5 |
| H Donors | 1 |
| TotalSurfaceArea | 341.04 |
| Relative PSA | 0.17916 |
| PolarSurfaceArea | 79.19 |
| Druglikeness | -8.9673 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | twice activated DB |
| Shape Index | 0.57576 |
| Fragments | 1 |
| Non HAtoms | 33 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 7 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 2 |
| Symmetricatoms | 6 |
| Amides | 1 |
| StereoCon |
Click to Load Molecule:
1 - [4-[(E)-2-cyano-3-oxo-3-[2-(trifluoromethyl)anilino]prop-1-enyl]phenyl] 4-chlorobenzoate | 2 - [4-[(E)-2-cyano-3-oxo-3-[2-(trifluoromethyl)anilino]prop-1-enyl]phenyl] 4-chlorobenzoate
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