(4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(4-nitrophenyl)-1-(2-phenylethyl)pyrrolidine-2,3-dione
Formula:C25H19N2O5Cl
Mutagenic:none
Tumorigenic:none
Reproductive Effective:low
(4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(4-nitrophenyl)-1-(2-phenylethyl)pyrrolidine-2,3-dione is a drug-like molecule.
| MolName | (4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(4-nitrophenyl)-1-(2-phenylethyl)pyrrolidine-2,3-dione |
| MolecularFormula | C25H19N2O5Cl |
| Smiles | [O-][N+](c1ccc(C(/C(/C2=O)=C(/c(cc3)ccc3Cl)\O)N(CCc3ccccc3)C2=O)cc1)=O |
| InChI | InChI=1S/C25H19ClN2O5/c26-19-10-6-18(7-11-19)23(29)21-22(17-8-12-20(13-9-17)28(32)33)27(25(31)24(21)30)15-14-16-4-2-1-3-5-16/h1-13,22,29H,14-15H2/t22-/m1/s1 |
| InChIK | HMZSNYWMIUYFJD-JOCHJYFZSA-N |
| TotalMolweight | 462.888 |
| Molweight | 462.888 |
| MonoisotopicMass | 462.09825 |
| CLogP | 3.4717 |
| CLogS | -4.779 |
| H Acceptors | 7 |
| H Donors | 1 |
| TotalSurfaceArea | 333.46 |
| Relative PSA | 0.21937 |
| PolarSurfaceArea | 103.43 |
| Druglikeness | -4.2972 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | low |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.45455 |
| Fragments | 1 |
| Non HAtoms | 33 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| StereoCenters | 1 |
| Rotatable Bond | 6 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 5 |
| Symmetricatoms | 6 |
| Amides | 1 |
| AcidicOxygens | 1 |
| StereoCon | racemate |
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1 - (4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(4-nitrophenyl)-1-(2-phenylethyl)pyrrolidine-2,3-dione | 2 - (4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(4-nitrophenyl)-1-(2-phenylethyl)pyrrolidine-2,3-dione
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