2-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-3-[3-(trifluoromethyl)phenyl]quinazolin-4-one
Formula:C24H15N2O3F3
Mutagenic:none
Tumorigenic:none
Reproductive Effective:high
2-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-3-[3-(trifluoromethyl)phenyl]quinazolin-4-one is not a drug-like molecule.
| MolName | 2-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-3-[3-(trifluoromethyl)phenyl]quinazolin-4-one |
| MolecularFormula | C24H15N2O3F3 |
| Smiles | O=C(c(cccc1)c1N=C1/C=C/c(cc2)cc3c2OCO3)N1c1cccc(C(F)(F)F)c1 |
| InChI | InChI=1S/C24H15F3N2O3/c25-24(26,27)16-4-3-5-17(13-16)29-22(28-19-7-2-1-6-18(19)23(29)30)11-9-15-8-10-20-21(12-15)32-14-31-20/h1-13H,14H2 |
| InChIK | GXHQSPWKQRQHDT-UHFFFAOYSA-N |
| TotalMolweight | 436.388 |
| Molweight | 436.388 |
| MonoisotopicMass | 436.103477 |
| CLogP | 5.2698 |
| CLogS | -6.547 |
| H Acceptors | 5 |
| TotalSurfaceArea | 306.52 |
| Relative PSA | 0.15692 |
| PolarSurfaceArea | 51.13 |
| Druglikeness | -5.5126 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.4375 |
| Fragments | 1 |
| Non HAtoms | 32 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 4 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 4 |
| Symmetricatoms | 2 |
| Amides | 1 |
| StereoCon |
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1 - 2-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-3-[3-(trifluoromethyl)phenyl]quinazolin-4-one | 2 - 2-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-3-[3-(trifluoromethyl)phenyl]quinazolin-4-one
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