2-[4-[(3E)-3-[(4-chlorophenyl)-hydroxymethylidene]-2-(3-fluorophenyl)-4,5-dioxopyrrolidin-1-yl]phenoxy]acetic acid
Formula:C25H17NO6ClF
Mutagenic:none
Tumorigenic:none
Reproductive Effective:low
2-[4-[(3E)-3-[(4-chlorophenyl)-hydroxymethylidene]-2-(3-fluorophenyl)-4,5-dioxopyrrolidin-1-yl]phenoxy]acetic acid is a drug-like molecule.
| MolName | 2-[4-[(3E)-3-[(4-chlorophenyl)-hydroxymethylidene]-2-(3-fluorophenyl)-4,5-dioxopyrrolidin-1-yl]phenoxy]acetic acid |
| MolecularFormula | C25H17NO6ClF |
| Smiles | OC(COc(cc1)ccc1N(C(/C(/C1=O)=C(/c(cc2)ccc2Cl)\O)c2cc(F)ccc2)C1=O)=O |
| InChI | InChI=1S/C25H17ClFNO6/c26-16-6-4-14(5-7-16)23(31)21-22(15-2-1-3-17(27)12-15)28(25(33)24(21)32)18-8-10-19(11-9-18)34-13-20(29)30/h1-12,22,31H,13H2,(H,29,30)/t22-/m1/s1 |
| InChIK | WJIBQRMSRMGCEC-JOCHJYFZSA-N |
| TotalMolweight | 481.862 |
| Molweight | 481.862 |
| MonoisotopicMass | 481.072844 |
| CLogP | 3.2011 |
| CLogS | -4.836 |
| H Acceptors | 7 |
| H Donors | 2 |
| TotalSurfaceArea | 336.48 |
| Relative PSA | 0.2344 |
| PolarSurfaceArea | 104.14 |
| Druglikeness | -1.8667 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | low |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.5 |
| Fragments | 1 |
| Non HAtoms | 34 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| StereoCenters | 1 |
| Rotatable Bond | 6 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 5 |
| Symmetricatoms | 4 |
| Amides | 1 |
| AcidicOxygens | 1 |
| StereoCon | racemate |
Click to Load Molecule:
1 - 2-[4-[(3E)-3-[(4-chlorophenyl)-hydroxymethylidene]-2-(3-fluorophenyl)-4,5-dioxopyrrolidin-1-yl]phenoxy]acetic acid | 2 - 2-[4-[(3E)-3-[(4-chlorophenyl)-hydroxymethylidene]-2-(3-fluorophenyl)-4,5-dioxopyrrolidin-1-yl]phenoxy]acetic acid
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