(4E,5R)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)-5-(4-nitrophenyl)pyrrolidine-2,3-dione
Formula:C22H15N2O6Cl
Mutagenic:none
Tumorigenic:none
Reproductive Effective:low
(4E,5R)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)-5-(4-nitrophenyl)pyrrolidine-2,3-dione is a drug-like molecule.
| MolName | (4E,5R)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)-5-(4-nitrophenyl)pyrrolidine-2,3-dione |
| MolecularFormula | C22H15N2O6Cl |
| Smiles | [O-][N+](c1ccc([C@H](/C(/C2=O)=C(/c(cc3)ccc3Cl)\O)N(Cc3ccco3)C2=O)cc1)=O |
| InChI | InChI=1S/C22H15ClN2O6/c23-15-7-3-14(4-8-15)20(26)18-19(13-5-9-16(10-6-13)25(29)30)24(22(28)21(18)27)12-17-2-1-11-31-17/h1-11,19,26H,12H2/t19-/m1/s1 |
| InChIK | KXUCANNYMWJIGG-LJQANCHMSA-N |
| TotalMolweight | 438.822 |
| Molweight | 438.822 |
| MonoisotopicMass | 438.061865 |
| CLogP | 2.2303 |
| CLogS | -4.349 |
| H Acceptors | 8 |
| H Donors | 1 |
| TotalSurfaceArea | 309.39 |
| Relative PSA | 0.28204 |
| PolarSurfaceArea | 116.57 |
| Druglikeness | -4.5364 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | low |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.45161 |
| Fragments | 1 |
| Non HAtoms | 31 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| StereoCenters | 1 |
| Rotatable Bond | 5 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 17 |
| Sp3Atoms | 4 |
| Symmetricatoms | 4 |
| Amides | 1 |
| AcidicOxygens | 1 |
| StereoCon | this enantiomer |
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1 - (4E,5R)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)-5-(4-nitrophenyl)pyrrolidine-2,3-dione | 2 - (4E,5R)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)-5-(4-nitrophenyl)pyrrolidine-2,3-dione
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