(4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-cyclohex-3-en-1-yl-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione
Formula:C22H24NO4Cl
Mutagenic:none
Tumorigenic:none
Reproductive Effective:low
(4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-cyclohex-3-en-1-yl-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione is a drug-like molecule.
| MolName | (4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-cyclohex-3-en-1-yl-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione |
| MolecularFormula | C22H24NO4Cl |
| Smiles | O/C(/c(cc1)ccc1Cl)=C(\C(C1CC=CCC1)N(CC1OCCC1)C1=O)/C1=O |
| InChI | InChI=1S/C22H24ClNO4/c23-16-10-8-15(9-11-16)20(25)18-19(14-5-2-1-3-6-14)24(22(27)21(18)26)13-17-7-4-12-28-17/h1-2,8-11,14,17,19,25H,3-7,12-13H2 |
| InChIK | FYWCZQZIUVTWBQ-UHFFFAOYSA-N |
| TotalMolweight | 401.889 |
| Molweight | 401.889 |
| MonoisotopicMass | 401.139386 |
| CLogP | 2.7221 |
| CLogS | -3.951 |
| H Acceptors | 5 |
| H Donors | 1 |
| TotalSurfaceArea | 293.57 |
| Relative PSA | 0.17962 |
| PolarSurfaceArea | 66.84 |
| Druglikeness | -4.9875 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | low |
| Irritant | high |
| Nasty Functions | |
| Shape Index | 0.46429 |
| Fragments | 1 |
| Non HAtoms | 28 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| StereoCenters | 3 |
| Rotatable Bond | 4 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 12 |
| Symmetricatoms | 2 |
| Amides | 1 |
| StereoCon | unknown chirality |
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1 - (4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-cyclohex-3-en-1-yl-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione | 2 - (4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-cyclohex-3-en-1-yl-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione
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