(4E)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-(3,4-dichlorophenyl)-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione
Formula:C24H22N2O6Cl2
Mutagenic:none
Tumorigenic:high
Reproductive Effective:high
(4E)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-(3,4-dichlorophenyl)-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione is not a drug-like molecule.
| MolName | (4E)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-(3,4-dichlorophenyl)-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione |
| MolecularFormula | C24H22N2O6Cl2 |
| Smiles | O/C(/c(cc1)cc2c1OCO2)=C(\C(c(cc1)cc(Cl)c1Cl)N(CCN1CCOCC1)C1=O)/C1=O |
| InChI | InChI=1S/C24H22Cl2N2O6/c25-16-3-1-14(11-17(16)26)21-20(22(29)15-2-4-18-19(12-15)34-13-33-18)23(30)24(31)28(21)6-5-27-7-9-32-10-8-27/h1-4,11-12,21,29H,5-10,13H2/t21-/m1/s1 |
| InChIK | GVVFQYNLAFRURY-OAQYLSRUSA-N |
| TotalMolweight | 505.353 |
| Molweight | 505.353 |
| MonoisotopicMass | 504.085492 |
| CLogP | 2.9313 |
| CLogS | -3.821 |
| H Acceptors | 8 |
| H Donors | 1 |
| TotalSurfaceArea | 347.55 |
| Relative PSA | 0.21948 |
| PolarSurfaceArea | 88.54 |
| Druglikeness | 0.77812 |
| Mutagenic | none |
| Tumorigenic | high |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.44118 |
| Fragments | 1 |
| Non HAtoms | 34 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| StereoCenters | 1 |
| Rotatable Bond | 5 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 13 |
| Symmetricatoms | 2 |
| Amides | 1 |
| Amines | 1 |
| AlkylAmines | 1 |
| BasicNitrogens | 1 |
| StereoCon | racemate |
Click to Load Molecule:
1 - (4E)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-(3,4-dichlorophenyl)-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione | 2 - (4E)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-(3,4-dichlorophenyl)-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione
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