(4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(oxolan-2-ylmethyl)-5-pyridin-3-ylpyrrolidine-2,3-dione
Formula:C21H19N2O4Cl
Mutagenic:high
Tumorigenic:high
Reproductive Effective:low
(4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(oxolan-2-ylmethyl)-5-pyridin-3-ylpyrrolidine-2,3-dione is a drug-like molecule.
| MolName | (4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(oxolan-2-ylmethyl)-5-pyridin-3-ylpyrrolidine-2,3-dione |
| MolecularFormula | C21H19N2O4Cl |
| Smiles | O/C(/c(cc1)ccc1Cl)=C(\C(c1cnccc1)N(CC1OCCC1)C1=O)/C1=O |
| InChI | InChI=1S/C21H19ClN2O4/c22-15-7-5-13(6-8-15)19(25)17-18(14-3-1-9-23-11-14)24(21(27)20(17)26)12-16-4-2-10-28-16/h1,3,5-9,11,16,18,25H,2,4,10,12H2 |
| InChIK | LYLHHLZXPLCXRP-UHFFFAOYSA-N |
| TotalMolweight | 398.845 |
| Molweight | 398.845 |
| MonoisotopicMass | 398.103335 |
| CLogP | 1.844 |
| CLogS | -2.774 |
| H Acceptors | 6 |
| H Donors | 1 |
| TotalSurfaceArea | 285.31 |
| Relative PSA | 0.22327 |
| PolarSurfaceArea | 79.73 |
| Druglikeness | -0.88473 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | low |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.46429 |
| Fragments | 1 |
| Non HAtoms | 28 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| StereoCenters | 2 |
| Rotatable Bond | 4 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 8 |
| Symmetricatoms | 2 |
| Amides | 1 |
| Aromatic Nitrogens | 1 |
| StereoCon | unknown chirality |
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1 - (4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(oxolan-2-ylmethyl)-5-pyridin-3-ylpyrrolidine-2,3-dione | 2 - (4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(oxolan-2-ylmethyl)-5-pyridin-3-ylpyrrolidine-2,3-dione
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