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

• ChemBase ID: 213435
• Molecular Formular: C19H16O6
• Molecular Mass: 340.32674
• Monoisotopic Mass: 340.09468823
• SMILES: C\1(=C\c2c(OC)cccc2)/C(=O)c2c(O1)cc(OC(C(=O)O)C)cc2
• Canonical SMILES: COc1ccccc1/C=C/1\Oc2c(C1=O)ccc(c2)OC(C(=O)O)C
• InChI: InChI=1S/C19H16O6/c1-11(19(21)22)24-13-7-8-14-16(10-13)25-17(18(14)20)9-12-5-3-4-6-15(12)23-2/h3-11H,1-2H3,(H,21,22)/b17-9-
• InChIKey: KNLZUVBTFYOPLK-MFOYZWKCSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164269345
• PubChem CID: 6236172

CALCULATED PROPERTIES

• Acid pKa: 2.9059014
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.38615838
• LogD (pH = 7.4): -0.5510725
• Log P: 2.9336793
• Molar Refractivity: 90.5512 cm^3
• Polarizability: 34.532856 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