(4E)-5-(1,3-benzodioxol-5-yl)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
Formula:C24H17N2O5Cl
Mutagenic:none
Tumorigenic:none
Reproductive Effective:low
(4E)-5-(1,3-benzodioxol-5-yl)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione is a drug-like molecule.
| MolName | (4E)-5-(1,3-benzodioxol-5-yl)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione |
| MolecularFormula | C24H17N2O5Cl |
| Smiles | O/C(/c(cc1)ccc1Cl)=C(\C(c(cc1)cc2c1OCO2)N(Cc1cnccc1)C1=O)/C1=O |
| InChI | InChI=1S/C24H17ClN2O5/c25-17-6-3-15(4-7-17)22(28)20-21(16-5-8-18-19(10-16)32-13-31-18)27(24(30)23(20)29)12-14-2-1-9-26-11-14/h1-11,21,28H,12-13H2/t21-/m1/s1 |
| InChIK | BPXTYGLOMSCCRW-OAQYLSRUSA-N |
| TotalMolweight | 448.861 |
| Molweight | 448.861 |
| MonoisotopicMass | 448.0826 |
| CLogP | 3.0737 |
| CLogS | -4.123 |
| H Acceptors | 7 |
| H Donors | 1 |
| TotalSurfaceArea | 315.05 |
| Relative PSA | 0.23393 |
| PolarSurfaceArea | 88.96 |
| Druglikeness | 0.50788 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | low |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.4375 |
| Fragments | 1 |
| Non HAtoms | 32 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| StereoCenters | 1 |
| Rotatable Bond | 4 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 6 |
| Symmetricatoms | 2 |
| Amides | 1 |
| Aromatic Nitrogens | 1 |
| StereoCon | racemate |
Click to Load Molecule:
1 - (4E)-5-(1,3-benzodioxol-5-yl)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione | 2 - (4E)-5-(1,3-benzodioxol-5-yl)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
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