4-[[4-[(E)-2-cyano-3-oxo-3-[3-(trifluoromethyl)anilino]prop-1-enyl]phenoxy]methyl]benzoic acid
Formula:C25H17N2O4F3
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
4-[[4-[(E)-2-cyano-3-oxo-3-[3-(trifluoromethyl)anilino]prop-1-enyl]phenoxy]methyl]benzoic acid is a drug-like molecule.
| MolName | 4-[[4-[(E)-2-cyano-3-oxo-3-[3-(trifluoromethyl)anilino]prop-1-enyl]phenoxy]methyl]benzoic acid |
| MolecularFormula | C25H17N2O4F3 |
| Smiles | N#C/C(/C(Nc1cccc(C(F)(F)F)c1)=O)=C\c(cc1)ccc1OCc(cc1)ccc1C(O)=O |
| InChI | InChI=1S/C25H17F3N2O4/c26-25(27,28)20-2-1-3-21(13-20)30-23(31)19(14-29)12-16-6-10-22(11-7-16)34-15-17-4-8-18(9-5-17)24(32)33/h1-13H,15H2,(H,30,31)(H,32,33) |
| InChIK | YIZBNGWZGPOKEX-UHFFFAOYSA-N |
| TotalMolweight | 466.414 |
| Molweight | 466.414 |
| MonoisotopicMass | 466.114042 |
| CLogP | 4.6698 |
| CLogS | -5.902 |
| H Acceptors | 6 |
| H Donors | 2 |
| TotalSurfaceArea | 345.73 |
| Relative PSA | 0.21462 |
| PolarSurfaceArea | 99.42 |
| Druglikeness | -9.1946 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | twice activated DB |
| Shape Index | 0.61765 |
| Fragments | 1 |
| Non HAtoms | 34 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 8 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 4 |
| Symmetricatoms | 6 |
| Amides | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - 4-[[4-[(E)-2-cyano-3-oxo-3-[3-(trifluoromethyl)anilino]prop-1-enyl]phenoxy]methyl]benzoic acid | 2 - 4-[[4-[(E)-2-cyano-3-oxo-3-[3-(trifluoromethyl)anilino]prop-1-enyl]phenoxy]methyl]benzoic acid
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