(4Z)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-[2-(2-hydroxyethoxy)ethyl]-5-pyridin-3-ylpyrrolidine-2,3-dione
Formula:C20H19N2O5F
Mutagenic:high
Tumorigenic:high
Reproductive Effective:low
(4Z)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-[2-(2-hydroxyethoxy)ethyl]-5-pyridin-3-ylpyrrolidine-2,3-dione is a drug-like molecule.
| MolName | (4Z)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-[2-(2-hydroxyethoxy)ethyl]-5-pyridin-3-ylpyrrolidine-2,3-dione |
| MolecularFormula | C20H19N2O5F |
| Smiles | OCCOCCN(C(/C(/C1=O)=C(\c(cc2)ccc2F)/O)c2cnccc2)C1=O |
| InChI | InChI=1S/C20H19FN2O5/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 | CHGQUHOWJAZOCT-QGZVFWFLSA-N |
| TotalMolweight | 386.378 |
| Molweight | 386.378 |
| MonoisotopicMass | 386.127801 |
| CLogP | 0.4261 |
| CLogS | -1.381 |
| H Acceptors | 7 |
| H Donors | 2 |
| TotalSurfaceArea | 283.59 |
| Relative PSA | 0.27081 |
| PolarSurfaceArea | 99.96 |
| Druglikeness | -3.9627 |
| 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 |
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1 - (4Z)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-[2-(2-hydroxyethoxy)ethyl]-5-pyridin-3-ylpyrrolidine-2,3-dione | 2 - (4Z)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-[2-(2-hydroxyethoxy)ethyl]-5-pyridin-3-ylpyrrolidine-2,3-dione
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