(4E)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(2-chlorophenyl)-1-(2-phenylethyl)pyrrolidine-2,3-dione
Formula:C25H19NO3BrCl
Mutagenic:none
Tumorigenic:none
Reproductive Effective:low
(4E)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(2-chlorophenyl)-1-(2-phenylethyl)pyrrolidine-2,3-dione is not a drug-like molecule.
| MolName | (4E)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(2-chlorophenyl)-1-(2-phenylethyl)pyrrolidine-2,3-dione |
| MolecularFormula | C25H19NO3BrCl |
| Smiles | O/C(/c(cc1)ccc1Br)=C(\C(c(cccc1)c1Cl)N(CCc1ccccc1)C1=O)/C1=O |
| InChI | InChI=1S/C25H19BrClNO3/c26-18-12-10-17(11-13-18)23(29)21-22(19-8-4-5-9-20(19)27)28(25(31)24(21)30)15-14-16-6-2-1-3-7-16/h1-13,22,29H,14-15H2/t22-/m1/s1 |
| InChIK | LANFFSADRNZEIY-JOCHJYFZSA-N |
| TotalMolweight | 496.787 |
| Molweight | 496.787 |
| MonoisotopicMass | 495.023682 |
| CLogP | 5.1185 |
| CLogS | -5.153 |
| H Acceptors | 4 |
| H Donors | 1 |
| TotalSurfaceArea | 328.42 |
| Relative PSA | 0.13011 |
| PolarSurfaceArea | 57.61 |
| Druglikeness | -1.016 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | low |
| Irritant | high |
| Nasty Functions | |
| Shape Index | 0.48387 |
| Fragments | 1 |
| Non HAtoms | 31 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| StereoCenters | 1 |
| Rotatable Bond | 5 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 4 |
| Symmetricatoms | 4 |
| Amides | 1 |
| StereoCon | racemate |
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1 - (4E)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(2-chlorophenyl)-1-(2-phenylethyl)pyrrolidine-2,3-dione | 2 - (4E)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(2-chlorophenyl)-1-(2-phenylethyl)pyrrolidine-2,3-dione
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