(4E)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(4-nitrophenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
Formula:C23H16N3O5F
Mutagenic:none
Tumorigenic:none
Reproductive Effective:low
(4E)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(4-nitrophenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione is a drug-like molecule.
| MolName | (4E)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(4-nitrophenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione |
| MolecularFormula | C23H16N3O5F |
| Smiles | [O-][N+](c1ccc(C(/C(/C2=O)=C(/c(cc3)ccc3F)\O)N(Cc3cnccc3)C2=O)cc1)=O |
| InChI | InChI=1S/C23H16FN3O5/c24-17-7-3-16(4-8-17)21(28)19-20(15-5-9-18(10-6-15)27(31)32)26(23(30)22(19)29)13-14-2-1-11-25-12-14/h1-12,20,28H,13H2/t20-/m1/s1 |
| InChIK | DNLOUSHVJIXZQX-HXUWFJFHSA-N |
| TotalMolweight | 433.394 |
| Molweight | 433.394 |
| MonoisotopicMass | 433.1074 |
| CLogP | 1.5355 |
| CLogS | -3.45 |
| H Acceptors | 8 |
| H Donors | 1 |
| TotalSurfaceArea | 309.39 |
| Relative PSA | 0.27189 |
| PolarSurfaceArea | 116.32 |
| Druglikeness | -5.8704 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | low |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.4375 |
| Fragments | 1 |
| Non HAtoms | 32 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| StereoCenters | 1 |
| Rotatable Bond | 5 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 4 |
| Symmetricatoms | 4 |
| Amides | 1 |
| Aromatic Nitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon | racemate |
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1 - (4E)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(4-nitrophenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione | 2 - (4E)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(4-nitrophenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
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