(4E,5R)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(4-chlorophenyl)-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione
Formula:C23H19N3O3BrCl
Mutagenic:none
Tumorigenic:none
Reproductive Effective:low
(4E,5R)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(4-chlorophenyl)-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione is not a drug-like molecule.
| MolName | (4E,5R)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(4-chlorophenyl)-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione |
| MolecularFormula | C23H19N3O3BrCl |
| Smiles | O/C(/c(cc1)ccc1Br)=C(\[C@@H](c(cc1)ccc1Cl)N(CCCn1cncc1)C1=O)/C1=O |
| InChI | InChI=1S/C23H19BrClN3O3/c24-17-6-2-16(3-7-17)21(29)19-20(15-4-8-18(25)9-5-15)28(23(31)22(19)30)12-1-11-27-13-10-26-14-27/h2-10,13-14,20,29H,1,11-12H2/t20-/m1/s1 |
| InChIK | LEKRUPLBMKGMFB-HXUWFJFHSA-N |
| TotalMolweight | 500.779 |
| Molweight | 500.779 |
| MonoisotopicMass | 499.02983 |
| CLogP | 3.3624 |
| CLogS | -3.403 |
| H Acceptors | 6 |
| H Donors | 1 |
| TotalSurfaceArea | 330.14 |
| Relative PSA | 0.18347 |
| PolarSurfaceArea | 75.43 |
| Druglikeness | 0.38815 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | low |
| Irritant | high |
| 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,5R)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(4-chlorophenyl)-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione | 2 - (4E,5R)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(4-chlorophenyl)-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione
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