(4E)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(3-fluorophenyl)-1-(4-fluorophenyl)pyrrolidine-2,3-dione
Formula:C23H14NO3BrF2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:low
(4E)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(3-fluorophenyl)-1-(4-fluorophenyl)pyrrolidine-2,3-dione is a drug-like molecule.
| MolName | (4E)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(3-fluorophenyl)-1-(4-fluorophenyl)pyrrolidine-2,3-dione |
| MolecularFormula | C23H14NO3BrF2 |
| Smiles | O/C(/c(cc1)ccc1Br)=C(\C(c1cc(F)ccc1)N(C1=O)c(cc2)ccc2F)/C1=O |
| InChI | InChI=1S/C23H14BrF2NO3/c24-15-6-4-13(5-7-15)21(28)19-20(14-2-1-3-17(26)12-14)27(23(30)22(19)29)18-10-8-16(25)9-11-18/h1-12,20,28H/t20-/m1/s1 |
| InChIK | NSKAZVMFIHDPNY-HXUWFJFHSA-N |
| TotalMolweight | 470.268 |
| Molweight | 470.268 |
| MonoisotopicMass | 469.012511 |
| CLogP | 4.3611 |
| CLogS | -5.455 |
| H Acceptors | 4 |
| H Donors | 1 |
| TotalSurfaceArea | 298.18 |
| Relative PSA | 0.1433 |
| PolarSurfaceArea | 57.61 |
| Druglikeness | -3.7153 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | low |
| Irritant | high |
| Nasty Functions | |
| Shape Index | 0.46667 |
| Fragments | 1 |
| Non HAtoms | 30 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| StereoCenters | 1 |
| Rotatable Bond | 3 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 2 |
| Symmetricatoms | 4 |
| Amides | 1 |
| StereoCon | racemate |
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1 - (4E)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(3-fluorophenyl)-1-(4-fluorophenyl)pyrrolidine-2,3-dione | 2 - (4E)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(3-fluorophenyl)-1-(4-fluorophenyl)pyrrolidine-2,3-dione
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