(4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(2-phenylethyl)-5-pyridin-3-ylpyrrolidine-2,3-dione
Formula:C24H19N2O3Cl
Mutagenic:high
Tumorigenic:high
Reproductive Effective:low
(4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(2-phenylethyl)-5-pyridin-3-ylpyrrolidine-2,3-dione is a drug-like molecule.
| MolName | (4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(2-phenylethyl)-5-pyridin-3-ylpyrrolidine-2,3-dione |
| MolecularFormula | C24H19N2O3Cl |
| Smiles | O/C(/c(cc1)ccc1Cl)=C(\C(c1cnccc1)N(CCc1ccccc1)C1=O)/C1=O |
| InChI | InChI=1S/C24H19ClN2O3/c25-19-10-8-17(9-11-19)22(28)20-21(18-7-4-13-26-15-18)27(24(30)23(20)29)14-12-16-5-2-1-3-6-16/h1-11,13,15,21,28H,12,14H2/t21-/m1/s1 |
| InChIK | HCFZTITYEMMSHH-OAQYLSRUSA-N |
| TotalMolweight | 418.879 |
| Molweight | 418.879 |
| MonoisotopicMass | 418.10842 |
| CLogP | 3.3924 |
| CLogS | -3.524 |
| H Acceptors | 5 |
| H Donors | 1 |
| TotalSurfaceArea | 308.55 |
| Relative PSA | 0.17404 |
| PolarSurfaceArea | 70.5 |
| Druglikeness | 0.77402 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | low |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.5 |
| Fragments | 1 |
| Non HAtoms | 30 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| 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 |
Click to Load Molecule:
1 - (4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(2-phenylethyl)-5-pyridin-3-ylpyrrolidine-2,3-dione | 2 - (4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(2-phenylethyl)-5-pyridin-3-ylpyrrolidine-2,3-dione
Spacefill |
Wire |
Ball & Stick |
Iso-vdw |
Opaque |
Dot Surface |
Mep |
Translucent |
Spin |
Label On |
Off