(4E)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(3-nitrophenyl)-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione
Formula:C24H14N2O5BrF3
Mutagenic:none
Tumorigenic:none
Reproductive Effective:low
(4E)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(3-nitrophenyl)-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione is not a drug-like molecule.
| MolName | (4E)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(3-nitrophenyl)-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione |
| MolecularFormula | C24H14N2O5BrF3 |
| Smiles | [O-][N+](c1cccc(C(/C(/C(C2=O)=O)=C(/c(cc3)ccc3Br)\O)N2c2cc(C(F)(F)F)ccc2)c1)=O |
| InChI | InChI=1S/C24H14BrF3N2O5/c25-16-9-7-13(8-10-16)21(31)19-20(14-3-1-6-18(11-14)30(34)35)29(23(33)22(19)32)17-5-2-4-15(12-17)24(26,27)28/h1-12,20,31H/t20-/m1/s1 |
| InChIK | RWBOQGHCIKJGBQ-HXUWFJFHSA-N |
| TotalMolweight | 547.282 |
| Molweight | 547.282 |
| MonoisotopicMass | 546.003818 |
| CLogP | 4.0862 |
| CLogS | -6.065 |
| H Acceptors | 7 |
| H Donors | 1 |
| TotalSurfaceArea | 338.61 |
| Relative PSA | 0.21603 |
| PolarSurfaceArea | 103.43 |
| Druglikeness | -14.668 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | low |
| Irritant | high |
| 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 | 4 |
| Amides | 1 |
| AcidicOxygens | 1 |
| StereoCon | racemate |
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1 - (4E)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(3-nitrophenyl)-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione | 2 - (4E)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(3-nitrophenyl)-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione
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