(4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-[2-(2-hydroxyethoxy)ethyl]-5-(3-nitrophenyl)pyrrolidine-2,3-dione
Formula:C21H19N2O7Cl
Mutagenic:none
Tumorigenic:none
Reproductive Effective:low
(4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-[2-(2-hydroxyethoxy)ethyl]-5-(3-nitrophenyl)pyrrolidine-2,3-dione is a drug-like molecule.
| MolName | (4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-[2-(2-hydroxyethoxy)ethyl]-5-(3-nitrophenyl)pyrrolidine-2,3-dione |
| MolecularFormula | C21H19N2O7Cl |
| Smiles | [O-][N+](c1cccc(C(/C(/C2=O)=C(/c(cc3)ccc3Cl)\O)N(CCOCCO)C2=O)c1)=O |
| InChI | InChI=1S/C21H19ClN2O7/c22-15-6-4-13(5-7-15)19(26)17-18(14-2-1-3-16(12-14)24(29)30)23(21(28)20(17)27)8-10-31-11-9-25/h1-7,12,18,25-26H,8-11H2/t18-/m1/s1 |
| InChIK | HTUIKHMPSNUUPD-GOSISDBHSA-N |
| TotalMolweight | 446.842 |
| Molweight | 446.842 |
| MonoisotopicMass | 446.08808 |
| CLogP | 1.0106 |
| CLogS | -3.058 |
| H Acceptors | 9 |
| H Donors | 2 |
| TotalSurfaceArea | 317.57 |
| Relative PSA | 0.30308 |
| PolarSurfaceArea | 132.89 |
| Druglikeness | -7.579 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | low |
| Irritant | low |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.48387 |
| Fragments | 1 |
| Non HAtoms | 31 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| StereoCenters | 1 |
| Rotatable Bond | 8 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 9 |
| Symmetricatoms | 2 |
| Amides | 1 |
| AcidicOxygens | 1 |
| StereoCon | racemate |
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1 - (4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-[2-(2-hydroxyethoxy)ethyl]-5-(3-nitrophenyl)pyrrolidine-2,3-dione | 2 - (4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-[2-(2-hydroxyethoxy)ethyl]-5-(3-nitrophenyl)pyrrolidine-2,3-dione
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