(4E)-5-(3,4-dichlorophenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(2-phenylethyl)pyrrolidine-2,3-dione
Formula:C25H18NO3Cl2F
Mutagenic:none
Tumorigenic:none
Reproductive Effective:low
(4E)-5-(3,4-dichlorophenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(2-phenylethyl)pyrrolidine-2,3-dione is not a drug-like molecule.
| MolName | (4E)-5-(3,4-dichlorophenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(2-phenylethyl)pyrrolidine-2,3-dione |
| MolecularFormula | C25H18NO3Cl2F |
| Smiles | O/C(/c(cc1)ccc1F)=C(\C(c(cc1)cc(Cl)c1Cl)N(CCc1ccccc1)C1=O)/C1=O |
| InChI | InChI=1S/C25H18Cl2FNO3/c26-19-11-8-17(14-20(19)27)22-21(23(30)16-6-9-18(28)10-7-16)24(31)25(32)29(22)13-12-15-4-2-1-3-5-15/h1-11,14,22,30H,12-13H2/t22-/m1/s1 |
| InChIK | VNEWOASHQKDRQM-JOCHJYFZSA-N |
| TotalMolweight | 470.326 |
| Molweight | 470.326 |
| MonoisotopicMass | 469.064776 |
| CLogP | 5.1001 |
| CLogS | -5.369 |
| H Acceptors | 4 |
| H Donors | 1 |
| TotalSurfaceArea | 331.56 |
| Relative PSA | 0.12888 |
| PolarSurfaceArea | 57.61 |
| Druglikeness | -0.56598 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | low |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.46875 |
| Fragments | 1 |
| Non HAtoms | 32 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| 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)-5-(3,4-dichlorophenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(2-phenylethyl)pyrrolidine-2,3-dione | 2 - (4E)-5-(3,4-dichlorophenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(2-phenylethyl)pyrrolidine-2,3-dione
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