(4E)-5-(3-bromophenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione
Formula:C22H19NO4BrF
Mutagenic:none
Tumorigenic:none
Reproductive Effective:low
(4E)-5-(3-bromophenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione is a drug-like molecule.
| MolName | (4E)-5-(3-bromophenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione |
| MolecularFormula | C22H19NO4BrF |
| Smiles | O/C(/c(cc1)ccc1F)=C(\C(c1cccc(Br)c1)N(CC1OCCC1)C1=O)/C1=O |
| InChI | InChI=1S/C22H19BrFNO4/c23-15-4-1-3-14(11-15)19-18(20(26)13-6-8-16(24)9-7-13)21(27)22(28)25(19)12-17-5-2-10-29-17/h1,3-4,6-9,11,17,19,26H,2,5,10,12H2 |
| InChIK | KVDBUGPFDRPEBM-UHFFFAOYSA-N |
| TotalMolweight | 460.298 |
| Molweight | 460.298 |
| MonoisotopicMass | 459.048148 |
| CLogP | 3.0649 |
| CLogS | -3.981 |
| H Acceptors | 5 |
| H Donors | 1 |
| TotalSurfaceArea | 296.11 |
| Relative PSA | 0.17808 |
| PolarSurfaceArea | 66.84 |
| Druglikeness | -4.0715 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | low |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.44828 |
| Fragments | 1 |
| Non HAtoms | 29 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| StereoCenters | 2 |
| Rotatable Bond | 4 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 8 |
| Symmetricatoms | 2 |
| Amides | 1 |
| StereoCon | unknown chirality |
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1 - (4E)-5-(3-bromophenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione | 2 - (4E)-5-(3-bromophenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione
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