(4E)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(3-hydroxyphenyl)-1-(2-phenylethyl)pyrrolidine-2,3-dione
Formula:C25H20NO4F
Mutagenic:none
Tumorigenic:none
Reproductive Effective:low
(4E)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(3-hydroxyphenyl)-1-(2-phenylethyl)pyrrolidine-2,3-dione is a drug-like molecule.
| MolName | (4E)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(3-hydroxyphenyl)-1-(2-phenylethyl)pyrrolidine-2,3-dione |
| MolecularFormula | C25H20NO4F |
| Smiles | O/C(/c(cc1)ccc1F)=C(\C(c1cc(O)ccc1)N(CCc1ccccc1)C1=O)/C1=O |
| InChI | InChI=1S/C25H20FNO4/c26-19-11-9-17(10-12-19)23(29)21-22(18-7-4-8-20(28)15-18)27(25(31)24(21)30)14-13-16-5-2-1-3-6-16/h1-12,15,22,28-29H,13-14H2/t22-/m1/s1 |
| InChIK | BXJMMBYTDVHFBJ-JOCHJYFZSA-N |
| TotalMolweight | 417.435 |
| Molweight | 417.435 |
| MonoisotopicMass | 417.137637 |
| CLogP | 3.5424 |
| CLogS | -3.601 |
| H Acceptors | 5 |
| H Donors | 2 |
| TotalSurfaceArea | 307.07 |
| Relative PSA | 0.18182 |
| PolarSurfaceArea | 77.84 |
| Druglikeness | -0.60493 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | low |
| Irritant | none |
| 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 | 5 |
| Symmetricatoms | 4 |
| Amides | 1 |
| StereoCon | racemate |
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1 - (4E)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(3-hydroxyphenyl)-1-(2-phenylethyl)pyrrolidine-2,3-dione | 2 - (4E)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(3-hydroxyphenyl)-1-(2-phenylethyl)pyrrolidine-2,3-dione
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