2-[4-[(3E)-2-(2,4-dichlorophenyl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]phenoxy]acetic acid
Formula:C25H17NO6Cl2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:low
2-[4-[(3E)-2-(2,4-dichlorophenyl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]phenoxy]acetic acid is a drug-like molecule.
| MolName | 2-[4-[(3E)-2-(2,4-dichlorophenyl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]phenoxy]acetic acid |
| MolecularFormula | C25H17NO6Cl2 |
| Smiles | OC(COc(cc1)ccc1N(C(/C(/C1=O)=C(/c2ccccc2)\O)c(ccc(Cl)c2)c2Cl)C1=O)=O |
| InChI | InChI=1S/C25H17Cl2NO6/c26-15-6-11-18(19(27)12-15)22-21(23(31)14-4-2-1-3-5-14)24(32)25(33)28(22)16-7-9-17(10-8-16)34-13-20(29)30/h1-12,22,31H,13H2,(H,29,30)/t22-/m1/s1 |
| InChIK | JXCVAVXAPWVPMC-JOCHJYFZSA-N |
| TotalMolweight | 498.317 |
| Molweight | 498.317 |
| MonoisotopicMass | 497.043293 |
| CLogP | 3.7063 |
| CLogS | -5.258 |
| H Acceptors | 7 |
| H Donors | 2 |
| TotalSurfaceArea | 345.55 |
| Relative PSA | 0.22824 |
| PolarSurfaceArea | 104.14 |
| Druglikeness | -0.52667 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | low |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.47059 |
| 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)-2-(2,4-dichlorophenyl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]phenoxy]acetic acid | 2 - 2-[4-[(3E)-2-(2,4-dichlorophenyl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]phenoxy]acetic acid
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