(4E)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(2-morpholin-4-ylethyl)-5-(3-nitrophenyl)pyrrolidine-2,3-dione
Formula:C23H22N3O6F
Mutagenic:none
Tumorigenic:none
Reproductive Effective:low
(4E)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(2-morpholin-4-ylethyl)-5-(3-nitrophenyl)pyrrolidine-2,3-dione is a drug-like molecule.
| MolName | (4E)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(2-morpholin-4-ylethyl)-5-(3-nitrophenyl)pyrrolidine-2,3-dione |
| MolecularFormula | C23H22N3O6F |
| Smiles | [O-][N+](c1cccc(C(/C(/C2=O)=C(/c(cc3)ccc3F)\O)N(CCN3CCOCC3)C2=O)c1)=O |
| InChI | InChI=1S/C23H22FN3O6/c24-17-6-4-15(5-7-17)21(28)19-20(16-2-1-3-18(14-16)27(31)32)26(23(30)22(19)29)9-8-25-10-12-33-13-11-25/h1-7,14,20,28H,8-13H2/t20-/m1/s1 |
| InChIK | CPOGGRUJMGTQGI-HXUWFJFHSA-N |
| TotalMolweight | 455.441 |
| Molweight | 455.441 |
| MonoisotopicMass | 455.149265 |
| CLogP | -0.1394 |
| CLogS | -2.412 |
| H Acceptors | 9 |
| H Donors | 1 |
| TotalSurfaceArea | 326.47 |
| Relative PSA | 0.26557 |
| PolarSurfaceArea | 115.9 |
| Druglikeness | -5.608 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | low |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.45455 |
| Fragments | 1 |
| Non HAtoms | 33 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| StereoCenters | 1 |
| Rotatable Bond | 6 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 11 |
| Symmetricatoms | 4 |
| Amides | 1 |
| Amines | 1 |
| AlkylAmines | 1 |
| BasicNitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon | racemate |
Click to Load Molecule:
1 - (4E)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(2-morpholin-4-ylethyl)-5-(3-nitrophenyl)pyrrolidine-2,3-dione | 2 - (4E)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(2-morpholin-4-ylethyl)-5-(3-nitrophenyl)pyrrolidine-2,3-dione
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