(4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(4-nitrophenyl)-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione
Formula:C24H14N2O5ClF3
Mutagenic:none
Tumorigenic:none
Reproductive Effective:low
(4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(4-nitrophenyl)-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione is not a drug-like molecule.
| MolName | (4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(4-nitrophenyl)-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione |
| MolecularFormula | C24H14N2O5ClF3 |
| Smiles | [O-][N+](c1ccc(C(/C(/C(C2=O)=O)=C(/c(cc3)ccc3Cl)\O)N2c2cc(C(F)(F)F)ccc2)cc1)=O |
| InChI | InChI=1S/C24H14ClF3N2O5/c25-16-8-4-14(5-9-16)21(31)19-20(13-6-10-17(11-7-13)30(34)35)29(23(33)22(19)32)18-3-1-2-15(12-18)24(26,27)28/h1-12,20,31H/t20-/m1/s1 |
| InChIK | UGLWKISDPAKAFI-HXUWFJFHSA-N |
| TotalMolweight | 502.831 |
| Molweight | 502.831 |
| MonoisotopicMass | 502.054334 |
| CLogP | 3.967 |
| CLogS | -5.967 |
| H Acceptors | 7 |
| H Donors | 1 |
| TotalSurfaceArea | 335.4 |
| Relative PSA | 0.2181 |
| PolarSurfaceArea | 103.43 |
| Druglikeness | -12.823 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | low |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.4 |
| Fragments | 1 |
| Non HAtoms | 35 |
| NonCHAtoms | 11 |
| Electronegative Atoms | 11 |
| StereoCenters | 1 |
| Rotatable Bond | 5 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 4 |
| Symmetricatoms | 6 |
| Amides | 1 |
| AcidicOxygens | 1 |
| StereoCon | racemate |
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1 - (4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(4-nitrophenyl)-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione | 2 - (4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(4-nitrophenyl)-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione
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