(4E)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(4-fluorophenyl)-1-[2-(2-hydroxyethoxy)ethyl]pyrrolidine-2,3-dione
Formula:C21H19NO5BrF
Mutagenic:none
Tumorigenic:none
Reproductive Effective:low
(4E)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(4-fluorophenyl)-1-[2-(2-hydroxyethoxy)ethyl]pyrrolidine-2,3-dione is a drug-like molecule.
| MolName | (4E)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(4-fluorophenyl)-1-[2-(2-hydroxyethoxy)ethyl]pyrrolidine-2,3-dione |
| MolecularFormula | C21H19NO5BrF |
| Smiles | OCCOCCN(C(/C(/C1=O)=C(/c(cc2)ccc2Br)\O)c(cc2)ccc2F)C1=O |
| InChI | InChI=1S/C21H19BrFNO5/c22-15-5-1-14(2-6-15)19(26)17-18(13-3-7-16(23)8-4-13)24(21(28)20(17)27)9-11-29-12-10-25/h1-8,18,25-26H,9-12H2/t18-/m1/s1 |
| InChIK | JETLIUUTJBWNAN-GOSISDBHSA-N |
| TotalMolweight | 464.286 |
| Molweight | 464.286 |
| MonoisotopicMass | 463.043063 |
| CLogP | 2.1522 |
| CLogS | -3.01 |
| H Acceptors | 6 |
| H Donors | 2 |
| TotalSurfaceArea | 303.46 |
| Relative PSA | 0.21693 |
| PolarSurfaceArea | 87.07 |
| Druglikeness | -5.7527 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | low |
| Irritant | high |
| Nasty Functions | |
| Shape Index | 0.51724 |
| Fragments | 1 |
| Non HAtoms | 29 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| StereoCenters | 1 |
| Rotatable Bond | 7 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 8 |
| Symmetricatoms | 4 |
| Amides | 1 |
| StereoCon | racemate |
Click to Load Molecule:
1 - (4E)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(4-fluorophenyl)-1-[2-(2-hydroxyethoxy)ethyl]pyrrolidine-2,3-dione | 2 - (4E)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(4-fluorophenyl)-1-[2-(2-hydroxyethoxy)ethyl]pyrrolidine-2,3-dione
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