4-[(3E)-3-[(4-chlorophenyl)-hydroxymethylidene]-2-(2-fluorophenyl)-4,5-dioxopyrrolidin-1-yl]butanoic acid
Formula:C21H17NO5ClF
Mutagenic:none
Tumorigenic:none
Reproductive Effective:low
4-[(3E)-3-[(4-chlorophenyl)-hydroxymethylidene]-2-(2-fluorophenyl)-4,5-dioxopyrrolidin-1-yl]butanoic acid is a drug-like molecule.
| MolName | 4-[(3E)-3-[(4-chlorophenyl)-hydroxymethylidene]-2-(2-fluorophenyl)-4,5-dioxopyrrolidin-1-yl]butanoic acid |
| MolecularFormula | C21H17NO5ClF |
| Smiles | OC(CCCN(C(/C(/C1=O)=C(/c(cc2)ccc2Cl)\O)c(cccc2)c2F)C1=O)=O |
| InChI | InChI=1S/C21H17ClFNO5/c22-13-9-7-12(8-10-13)19(27)17-18(14-4-1-2-5-15(14)23)24(21(29)20(17)28)11-3-6-16(25)26/h1-2,4-5,7-10,18,27H,3,6,11H2,(H,25,26)/t18-/m1/s1 |
| InChIK | WFCWGSMLBFQPSJ-GOSISDBHSA-N |
| TotalMolweight | 417.819 |
| Molweight | 417.819 |
| MonoisotopicMass | 417.077929 |
| CLogP | 2.6847 |
| CLogS | -3.513 |
| H Acceptors | 6 |
| H Donors | 2 |
| TotalSurfaceArea | 294.24 |
| Relative PSA | 0.23406 |
| PolarSurfaceArea | 94.91 |
| Druglikeness | -1.7414 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | low |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.48276 |
| Fragments | 1 |
| Non HAtoms | 29 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| StereoCenters | 1 |
| Rotatable Bond | 6 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 6 |
| Symmetricatoms | 2 |
| Amides | 1 |
| AcidicOxygens | 1 |
| StereoCon | racemate |
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1 - 4-[(3E)-3-[(4-chlorophenyl)-hydroxymethylidene]-2-(2-fluorophenyl)-4,5-dioxopyrrolidin-1-yl]butanoic acid | 2 - 4-[(3E)-3-[(4-chlorophenyl)-hydroxymethylidene]-2-(2-fluorophenyl)-4,5-dioxopyrrolidin-1-yl]butanoic acid
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