2-{[(2Z)-2-[(2-methoxyphenyl)methylidene]-3-oxo-2,3-dihydro-1-benzofuran-6-yl]oxy}acetic acid

• ChemBase ID: 211709
• Molecular Formular: C18H14O6
• Molecular Mass: 326.30016
• Monoisotopic Mass: 326.07903817
• SMILES: C\1(=C\c2c(OC)cccc2)/C(=O)c2c(O1)cc(OCC(=O)O)cc2
• Canonical SMILES: COc1ccccc1/C=C/1\Oc2c(C1=O)ccc(c2)OCC(=O)O
• InChI: InChI=1S/C18H14O6/c1-22-14-5-3-2-4-11(14)8-16-18(21)13-7-6-12(9-15(13)24-16)23-10-17(19)20/h2-9H,10H2,1H3,(H,19,20)/b16-8-
• InChIKey: XAFVWCZOMCIYBV-PXNMLYILSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(2Z)-2-[(2-methoxyphenyl)methylidene]-3-oxo-2,3-dihydro-1-benzofuran-6-yl]oxy}acetic acid
• IUPAC Traditional name: {[(2Z)-2-[(2-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy}acetic acid

Database IDs

• PubChem SID: 164267619
• PubChem CID: 7094398

CALCULATED PROPERTIES

• Acid pKa: 2.8260329
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.25326607
• LogD (pH = 7.4): -1.1270336
• Log P: 2.3649151
• Molar Refractivity: 86.0573 cm^3
• Polarizability: 32.699394 Å^3
• Polar Surface Area: 82.06 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds