(4E)-4-[(4-bromophenyl)-hydroxymethylidene]-1-(3-imidazol-1-ylpropyl)-5-[(E)-2-phenylethenyl]pyrrolidine-2,3-dione
Formula:C25H22N3O3Br
Mutagenic:none
Tumorigenic:none
Reproductive Effective:low
(4E)-4-[(4-bromophenyl)-hydroxymethylidene]-1-(3-imidazol-1-ylpropyl)-5-[(E)-2-phenylethenyl]pyrrolidine-2,3-dione is a drug-like molecule.
| MolName | (4E)-4-[(4-bromophenyl)-hydroxymethylidene]-1-(3-imidazol-1-ylpropyl)-5-[(E)-2-phenylethenyl]pyrrolidine-2,3-dione |
| MolecularFormula | C25H22N3O3Br |
| Smiles | O/C(/c(cc1)ccc1Br)=C(\C(/C=C/c1ccccc1)N(CCCn1cncc1)C1=O)/C1=O |
| InChI | InChI=1S/C25H22BrN3O3/c26-20-10-8-19(9-11-20)23(30)22-21(12-7-18-5-2-1-3-6-18)29(25(32)24(22)31)15-4-14-28-16-13-27-17-28/h1-3,5-13,16-17,21,30H,4,14-15H2/t21-/m0/s1 |
| InChIK | DEDSDKBXCKZCAA-NRFANRHFSA-N |
| TotalMolweight | 492.372 |
| Molweight | 492.372 |
| MonoisotopicMass | 491.084453 |
| CLogP | 3.3379 |
| CLogS | -3.491 |
| H Acceptors | 6 |
| H Donors | 1 |
| TotalSurfaceArea | 341.22 |
| Relative PSA | 0.17751 |
| PolarSurfaceArea | 75.43 |
| Druglikeness | 0.38234 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | low |
| Irritant | high |
| Nasty Functions | |
| Shape Index | 0.46875 |
| Fragments | 1 |
| Non HAtoms | 32 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| StereoCenters | 1 |
| Rotatable Bond | 7 |
| 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 |
Click to Load Molecule:
1 - (4E)-4-[(4-bromophenyl)-hydroxymethylidene]-1-(3-imidazol-1-ylpropyl)-5-[(E)-2-phenylethenyl]pyrrolidine-2,3-dione | 2 - (4E)-4-[(4-bromophenyl)-hydroxymethylidene]-1-(3-imidazol-1-ylpropyl)-5-[(E)-2-phenylethenyl]pyrrolidine-2,3-dione
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