(4E)-1-benzyl-5-(3,4-dichlorophenyl)-4-[hydroxy(pyridin-4-yl)methylidene]pyrrolidine-2,3-dione
Formula:C23H16N2O3Cl2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(4E)-1-benzyl-5-(3,4-dichlorophenyl)-4-[hydroxy(pyridin-4-yl)methylidene]pyrrolidine-2,3-dione is a drug-like molecule.
| MolName | (4E)-1-benzyl-5-(3,4-dichlorophenyl)-4-[hydroxy(pyridin-4-yl)methylidene]pyrrolidine-2,3-dione |
| MolecularFormula | C23H16N2O3Cl2 |
| Smiles | O/C(/c1ccncc1)=C(\C(c(cc1)cc(Cl)c1Cl)N(Cc1ccccc1)C1=O)/C1=O |
| InChI | InChI=1S/C23H16Cl2N2O3/c24-17-7-6-16(12-18(17)25)20-19(21(28)15-8-10-26-11-9-15)22(29)23(30)27(20)13-14-4-2-1-3-5-14/h1-12,20,28H,13H2/t20-/m1/s1 |
| InChIK | XVQCIPVCIWXLIB-HXUWFJFHSA-N |
| TotalMolweight | 439.297 |
| Molweight | 439.297 |
| MonoisotopicMass | 438.053797 |
| CLogP | 3.5683 |
| CLogS | -4.148 |
| H Acceptors | 5 |
| H Donors | 1 |
| TotalSurfaceArea | 310.21 |
| Relative PSA | 0.17311 |
| PolarSurfaceArea | 70.5 |
| Druglikeness | 0.6012 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.43333 |
| 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 | 3 |
| Symmetricatoms | 4 |
| Amides | 1 |
| Aromatic Nitrogens | 1 |
| StereoCon | racemate |
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1 - (4E)-1-benzyl-5-(3,4-dichlorophenyl)-4-[hydroxy(pyridin-4-yl)methylidene]pyrrolidine-2,3-dione | 2 - (4E)-1-benzyl-5-(3,4-dichlorophenyl)-4-[hydroxy(pyridin-4-yl)methylidene]pyrrolidine-2,3-dione
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