(4E,5S)-5-(4-chlorophenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione
Formula:C23H19N3O3Cl2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:low
(4E,5S)-5-(4-chlorophenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione is a drug-like molecule.
| MolName | (4E,5S)-5-(4-chlorophenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione |
| MolecularFormula | C23H19N3O3Cl2 |
| Smiles | O/C(/c(cc1)ccc1Cl)=C(\[C@H](c(cc1)ccc1Cl)N(CCCn1cncc1)C1=O)/C1=O |
| InChI | InChI=1S/C23H19Cl2N3O3/c24-17-6-2-15(3-7-17)20-19(21(29)16-4-8-18(25)9-5-16)22(30)23(31)28(20)12-1-11-27-13-10-26-14-27/h2-10,13-14,20,29H,1,11-12H2/t20-/m0/s1 |
| InChIK | XWOKJAZDUXXTLD-FQEVSTJZSA-N |
| TotalMolweight | 456.328 |
| Molweight | 456.328 |
| MonoisotopicMass | 455.080346 |
| CLogP | 3.2432 |
| CLogS | -3.305 |
| H Acceptors | 6 |
| H Donors | 1 |
| TotalSurfaceArea | 326.93 |
| Relative PSA | 0.18527 |
| PolarSurfaceArea | 75.43 |
| Druglikeness | 2.1782 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | low |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.48387 |
| Fragments | 1 |
| Non HAtoms | 31 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| StereoCenters | 1 |
| Rotatable Bond | 6 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 17 |
| Sp3Atoms | 5 |
| Symmetricatoms | 4 |
| Amides | 1 |
| Aromatic Nitrogens | 2 |
| BasicNitrogens | 1 |
| StereoCon | this enantiomer |
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1 - (4E,5S)-5-(4-chlorophenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione | 2 - (4E,5S)-5-(4-chlorophenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione
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