(4E)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-(3,4-dichlorophenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
Formula:C24H16N2O5Cl2
Mutagenic:none
Tumorigenic:high
Reproductive Effective:high
(4E)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-(3,4-dichlorophenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione is a drug-like molecule.
| MolName | (4E)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-(3,4-dichlorophenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione |
| MolecularFormula | C24H16N2O5Cl2 |
| Smiles | O/C(/c(cc1)cc2c1OCO2)=C(\C(c(cc1)cc(Cl)c1Cl)N(Cc1cnccc1)C1=O)/C1=O |
| InChI | InChI=1S/C24H16Cl2N2O5/c25-16-5-3-14(8-17(16)26)21-20(22(29)15-4-6-18-19(9-15)33-12-32-18)23(30)24(31)28(21)11-13-2-1-7-27-10-13/h1-10,21,29H,11-12H2/t21-/m1/s1 |
| InChIK | SXBMGBGXQHEAKK-OAQYLSRUSA-N |
| TotalMolweight | 483.306 |
| Molweight | 483.306 |
| MonoisotopicMass | 482.043627 |
| CLogP | 3.6797 |
| CLogS | -4.859 |
| H Acceptors | 7 |
| H Donors | 1 |
| TotalSurfaceArea | 330.47 |
| Relative PSA | 0.22302 |
| PolarSurfaceArea | 88.96 |
| Druglikeness | 0.50788 |
| Mutagenic | none |
| Tumorigenic | high |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.42424 |
| Fragments | 1 |
| Non HAtoms | 33 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| StereoCenters | 1 |
| Rotatable Bond | 4 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 6 |
| Amides | 1 |
| Aromatic Nitrogens | 1 |
| StereoCon | racemate |
Click to Load Molecule:
1 - (4E)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-(3,4-dichlorophenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione | 2 - (4E)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-(3,4-dichlorophenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
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