(4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
Formula:C23H17N2O4Cl
Mutagenic:none
Tumorigenic:none
Reproductive Effective:low
(4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione is a drug-like molecule.
| MolName | (4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione |
| MolecularFormula | C23H17N2O4Cl |
| Smiles | O/C(/c(cc1)ccc1Cl)=C(\C(c(cc1)ccc1O)N(Cc1cnccc1)C1=O)/C1=O |
| InChI | InChI=1S/C23H17ClN2O4/c24-17-7-3-16(4-8-17)21(28)19-20(15-5-9-18(27)10-6-15)26(23(30)22(19)29)13-14-2-1-11-25-12-14/h1-12,20,27-28H,13H2/t20-/m1/s1 |
| InChIK | HBQPFNLKRDMCGG-HXUWFJFHSA-N |
| TotalMolweight | 420.851 |
| Molweight | 420.851 |
| MonoisotopicMass | 420.087685 |
| CLogP | 2.6166 |
| CLogS | -3.116 |
| H Acceptors | 6 |
| H Donors | 2 |
| TotalSurfaceArea | 301.14 |
| Relative PSA | 0.22182 |
| PolarSurfaceArea | 90.73 |
| Druglikeness | 0.6012 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | low |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.46667 |
| Fragments | 1 |
| Non HAtoms | 30 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| StereoCenters | 1 |
| Rotatable Bond | 4 |
| 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)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione | 2 - (4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
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