(4Z)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-[2-(2-hydroxyethoxy)ethyl]-5-pyridin-3-ylpyrrolidine-2,3-dione
Formula:C20H19N2O5Cl
Mutagenic:high
Tumorigenic:high
Reproductive Effective:low
(4Z)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-[2-(2-hydroxyethoxy)ethyl]-5-pyridin-3-ylpyrrolidine-2,3-dione is a drug-like molecule.
| MolName | (4Z)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-[2-(2-hydroxyethoxy)ethyl]-5-pyridin-3-ylpyrrolidine-2,3-dione |
| MolecularFormula | C20H19N2O5Cl |
| Smiles | OCCOCCN(C(/C(/C1=O)=C(\c(cc2)ccc2Cl)/O)c2cnccc2)C1=O |
| InChI | InChI=1S/C20H19ClN2O5/c21-15-5-3-13(4-6-15)18(25)16-17(14-2-1-7-22-12-14)23(20(27)19(16)26)8-10-28-11-9-24/h1-7,12,17,24-25H,8-11H2/t17-/m1/s1 |
| InChIK | UWQGKMWZCQOLHY-QGZVFWFLSA-N |
| TotalMolweight | 402.833 |
| Molweight | 402.833 |
| MonoisotopicMass | 402.09825 |
| CLogP | 0.9313 |
| CLogS | -1.803 |
| H Acceptors | 7 |
| H Donors | 2 |
| TotalSurfaceArea | 292.66 |
| Relative PSA | 0.26242 |
| PolarSurfaceArea | 99.96 |
| Druglikeness | -2.5672 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | low |
| Irritant | low |
| Nasty Functions | |
| Shape Index | 0.53571 |
| Fragments | 1 |
| Non HAtoms | 28 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| StereoCenters | 1 |
| Rotatable Bond | 7 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 8 |
| Symmetricatoms | 2 |
| Amides | 1 |
| Aromatic Nitrogens | 1 |
| StereoCon | racemate |
Click to Load Molecule:
1 - (4Z)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-[2-(2-hydroxyethoxy)ethyl]-5-pyridin-3-ylpyrrolidine-2,3-dione | 2 - (4Z)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-[2-(2-hydroxyethoxy)ethyl]-5-pyridin-3-ylpyrrolidine-2,3-dione
Spacefill |
Wire |
Ball & Stick |
Iso-vdw |
Opaque |
Dot Surface |
Mep |
Translucent |
Spin |
Label On |
Off