(4E,5R)-1-benzyl-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(4-nitrophenyl)pyrrolidine-2,3-dione
Formula:C24H17N2O5Cl
Mutagenic:none
Tumorigenic:none
Reproductive Effective:low
(4E,5R)-1-benzyl-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(4-nitrophenyl)pyrrolidine-2,3-dione is a drug-like molecule.
| MolName | (4E,5R)-1-benzyl-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(4-nitrophenyl)pyrrolidine-2,3-dione |
| MolecularFormula | C24H17N2O5Cl |
| Smiles | [O-][N+](c1ccc([C@H](/C(/C2=O)=C(/c(cc3)ccc3Cl)\O)N(Cc3ccccc3)C2=O)cc1)=O |
| InChI | InChI=1S/C24H17ClN2O5/c25-18-10-6-17(7-11-18)22(28)20-21(16-8-12-19(13-9-16)27(31)32)26(24(30)23(20)29)14-15-4-2-1-3-5-15/h1-13,21,28H,14H2/t21-/m1/s1 |
| InChIK | AVYBKNPLQYZXJZ-OAQYLSRUSA-N |
| TotalMolweight | 448.861 |
| Molweight | 448.861 |
| MonoisotopicMass | 448.0826 |
| CLogP | 3.0416 |
| CLogS | -4.667 |
| H Acceptors | 7 |
| H Donors | 1 |
| TotalSurfaceArea | 319.7 |
| Relative PSA | 0.22881 |
| PolarSurfaceArea | 103.43 |
| Druglikeness | -4.4847 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | low |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.4375 |
| Fragments | 1 |
| Non HAtoms | 32 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| 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 | this enantiomer |
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1 - (4E,5R)-1-benzyl-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(4-nitrophenyl)pyrrolidine-2,3-dione | 2 - (4E,5R)-1-benzyl-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(4-nitrophenyl)pyrrolidine-2,3-dione
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