(4E)-4-[hydroxy(phenyl)methylidene]-5-(3-nitrophenyl)-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione
Formula:C24H15N2O5F3
Mutagenic:none
Tumorigenic:none
Reproductive Effective:low
(4E)-4-[hydroxy(phenyl)methylidene]-5-(3-nitrophenyl)-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione is a drug-like molecule.
| MolName | (4E)-4-[hydroxy(phenyl)methylidene]-5-(3-nitrophenyl)-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione |
| MolecularFormula | C24H15N2O5F3 |
| Smiles | [O-][N+](c1cccc(C(/C(/C(C2=O)=O)=C(/c3ccccc3)\O)N2c2cccc(C(F)(F)F)c2)c1)=O |
| InChI | InChI=1S/C24H15F3N2O5/c25-24(26,27)16-9-5-10-17(13-16)28-20(15-8-4-11-18(12-15)29(33)34)19(22(31)23(28)32)21(30)14-6-2-1-3-7-14/h1-13,20,30H/t20-/m1/s1 |
| InChIK | WECMQEOCVFTQMT-HXUWFJFHSA-N |
| TotalMolweight | 468.386 |
| Molweight | 468.386 |
| MonoisotopicMass | 468.093307 |
| CLogP | 3.361 |
| CLogS | -5.231 |
| H Acceptors | 7 |
| H Donors | 1 |
| TotalSurfaceArea | 319.98 |
| Relative PSA | 0.22861 |
| PolarSurfaceArea | 103.43 |
| Druglikeness | -12.878 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | low |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.38235 |
| Fragments | 1 |
| Non HAtoms | 34 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| StereoCenters | 1 |
| Rotatable Bond | 5 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 4 |
| Symmetricatoms | 4 |
| Amides | 1 |
| AcidicOxygens | 1 |
| StereoCon | racemate |
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1 - (4E)-4-[hydroxy(phenyl)methylidene]-5-(3-nitrophenyl)-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione | 2 - (4E)-4-[hydroxy(phenyl)methylidene]-5-(3-nitrophenyl)-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione
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