(4E)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(4-fluorophenyl)-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione
Formula:C23H19N3O3BrF
Mutagenic:none
Tumorigenic:none
Reproductive Effective:low
(4E)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(4-fluorophenyl)-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione is a drug-like molecule.
| MolName | (4E)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(4-fluorophenyl)-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione |
| MolecularFormula | C23H19N3O3BrF |
| Smiles | O/C(/c(cc1)ccc1Br)=C(\C(c(cc1)ccc1F)N(CCCn1cncc1)C1=O)/C1=O |
| InChI | InChI=1S/C23H19BrFN3O3/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 | SJWNMVXPTGZCIQ-HXUWFJFHSA-N |
| TotalMolweight | 484.324 |
| Molweight | 484.324 |
| MonoisotopicMass | 483.059381 |
| CLogP | 2.8572 |
| CLogS | -2.981 |
| H Acceptors | 6 |
| H Donors | 1 |
| TotalSurfaceArea | 321.07 |
| Relative PSA | 0.18865 |
| PolarSurfaceArea | 75.43 |
| Druglikeness | -0.98539 |
| 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 | racemate |
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1 - (4E)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(4-fluorophenyl)-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione | 2 - (4E)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(4-fluorophenyl)-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione
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