(4E,5R)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(4-fluorophenyl)-1-(2-hydroxyethyl)pyrrolidine-2,3-dione
Formula:C19H15NO4BrF
Mutagenic:none
Tumorigenic:none
Reproductive Effective:low
(4E,5R)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(4-fluorophenyl)-1-(2-hydroxyethyl)pyrrolidine-2,3-dione is a drug-like molecule.
| MolName | (4E,5R)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(4-fluorophenyl)-1-(2-hydroxyethyl)pyrrolidine-2,3-dione |
| MolecularFormula | C19H15NO4BrF |
| Smiles | OCCN([C@@H](/C(/C1=O)=C(/c(cc2)ccc2Br)\O)c(cc2)ccc2F)C1=O |
| InChI | InChI=1S/C19H15BrFNO4/c20-13-5-1-12(2-6-13)17(24)15-16(11-3-7-14(21)8-4-11)22(9-10-23)19(26)18(15)25/h1-8,16,23-24H,9-10H2/t16-/m1/s1 |
| InChIK | YGODQFLQBCBLQE-MRXNPFEDSA-N |
| TotalMolweight | 420.233 |
| Molweight | 420.233 |
| MonoisotopicMass | 419.016848 |
| CLogP | 2.2447 |
| CLogS | -3.089 |
| H Acceptors | 5 |
| H Donors | 2 |
| TotalSurfaceArea | 265.94 |
| Relative PSA | 0.20993 |
| PolarSurfaceArea | 77.84 |
| Druglikeness | -2.4448 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | low |
| Irritant | high |
| Nasty Functions | |
| Shape Index | 0.5 |
| Fragments | 1 |
| Non HAtoms | 26 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| StereoCenters | 1 |
| Rotatable Bond | 4 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 5 |
| Symmetricatoms | 4 |
| Amides | 1 |
| StereoCon | this enantiomer |
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1 - (4E,5R)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(4-fluorophenyl)-1-(2-hydroxyethyl)pyrrolidine-2,3-dione | 2 - (4E,5R)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(4-fluorophenyl)-1-(2-hydroxyethyl)pyrrolidine-2,3-dione
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