(4E)-5-(3,4-dichlorophenyl)-4-[hydroxy(pyridin-4-yl)methylidene]-1-(2-phenylethyl)pyrrolidine-2,3-dione
Formula:C24H18N2O3Cl2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(4E)-5-(3,4-dichlorophenyl)-4-[hydroxy(pyridin-4-yl)methylidene]-1-(2-phenylethyl)pyrrolidine-2,3-dione is a drug-like molecule.
| MolName | (4E)-5-(3,4-dichlorophenyl)-4-[hydroxy(pyridin-4-yl)methylidene]-1-(2-phenylethyl)pyrrolidine-2,3-dione |
| MolecularFormula | C24H18N2O3Cl2 |
| Smiles | O/C(/c1ccncc1)=C(\C(c(cc1)cc(Cl)c1Cl)N(CCc1ccccc1)C1=O)/C1=O |
| InChI | InChI=1S/C24H18Cl2N2O3/c25-18-7-6-17(14-19(18)26)21-20(22(29)16-8-11-27-12-9-16)23(30)24(31)28(21)13-10-15-4-2-1-3-5-15/h1-9,11-12,14,21,29H,10,13H2/t21-/m1/s1 |
| InChIK | JBSDWINPOQVCDX-OAQYLSRUSA-N |
| TotalMolweight | 453.324 |
| Molweight | 453.324 |
| MonoisotopicMass | 452.069447 |
| CLogP | 3.9984 |
| CLogS | -4.26 |
| H Acceptors | 5 |
| H Donors | 1 |
| TotalSurfaceArea | 323.97 |
| Relative PSA | 0.16576 |
| PolarSurfaceArea | 70.5 |
| Druglikeness | 0.77402 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.45161 |
| Fragments | 1 |
| Non HAtoms | 31 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| StereoCenters | 1 |
| Rotatable Bond | 5 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 4 |
| Symmetricatoms | 4 |
| Amides | 1 |
| Aromatic Nitrogens | 1 |
| StereoCon | racemate |
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1 - (4E)-5-(3,4-dichlorophenyl)-4-[hydroxy(pyridin-4-yl)methylidene]-1-(2-phenylethyl)pyrrolidine-2,3-dione | 2 - (4E)-5-(3,4-dichlorophenyl)-4-[hydroxy(pyridin-4-yl)methylidene]-1-(2-phenylethyl)pyrrolidine-2,3-dione
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