2-[(1E,3E)-4-phenylbuta-1,3-dienyl]-3-[3-(trifluoromethyl)phenyl]quinazolin-4-one
Formula:C25H17N2OF3
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
2-[(1E,3E)-4-phenylbuta-1,3-dienyl]-3-[3-(trifluoromethyl)phenyl]quinazolin-4-one is not a drug-like molecule.
| MolName | 2-[(1E,3E)-4-phenylbuta-1,3-dienyl]-3-[3-(trifluoromethyl)phenyl]quinazolin-4-one |
| MolecularFormula | C25H17N2OF3 |
| Smiles | O=C(c(cccc1)c1N=C1/C=C/C=C/c2ccccc2)N1c1cccc(C(F)(F)F)c1 |
| InChI | InChI=1S/C25H17F3N2O/c26-25(27,28)19-12-8-13-20(17-19)30-23(16-7-4-11-18-9-2-1-3-10-18)29-22-15-6-5-14-21(22)24(30)31/h1-17H |
| InChIK | WRWKVLBLRDKWCT-UHFFFAOYSA-N |
| TotalMolweight | 418.417 |
| Molweight | 418.417 |
| MonoisotopicMass | 418.129297 |
| CLogP | 5.815 |
| CLogS | -6.148 |
| H Acceptors | 3 |
| TotalSurfaceArea | 312.76 |
| Relative PSA | 0.089845 |
| PolarSurfaceArea | 32.67 |
| Druglikeness | -5.2662 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | high |
| Nasty Functions | |
| Shape Index | 0.48387 |
| Fragments | 1 |
| Non HAtoms | 31 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| Rotatable Bond | 5 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 1 |
| Symmetricatoms | 4 |
| Amides | 1 |
| StereoCon |
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1 - 2-[(1E,3E)-4-phenylbuta-1,3-dienyl]-3-[3-(trifluoromethyl)phenyl]quinazolin-4-one | 2 - 2-[(1E,3E)-4-phenylbuta-1,3-dienyl]-3-[3-(trifluoromethyl)phenyl]quinazolin-4-one
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