2-{[(2Z)-2-[(5-methylfuran-2-yl)methylidene]-3-oxo-2,3-dihydro-1-benzofuran-6-yl]oxy}propanoic acid

• ChemBase ID: 212025
• Molecular Formular: C17H14O6
• Molecular Mass: 314.28946
• Monoisotopic Mass: 314.07903817
• SMILES: C\1(=C\c2oc(cc2)C)/C(=O)c2c(O1)cc(OC(C(=O)O)C)cc2
• Canonical SMILES: OC(=O)C(Oc1ccc2c(c1)O/C(=C\c1ccc(o1)C)/C2=O)C
• InChI: InChI=1S/C17H14O6/c1-9-3-4-11(21-9)8-15-16(18)13-6-5-12(7-14(13)23-15)22-10(2)17(19)20/h3-8,10H,1-2H3,(H,19,20)/b15-8-
• InChIKey: MNGSGYQPYLOQMO-NVNXTCNLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(2Z)-2-[(5-methylfuran-2-yl)methylidene]-3-oxo-2,3-dihydro-1-benzofuran-6-yl]oxy}propanoic acid
• IUPAC Traditional name: 2-{[(2Z)-2-[(5-methylfuran-2-yl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy}propanoic acid

Database IDs

• PubChem SID: 164267935
• PubChem CID: 16404210

CALCULATED PROPERTIES

• Acid pKa: 2.844811
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.25054157
• LogD (pH = 7.4): -1.139205
• Log P: 2.3511586
• Molar Refractivity: 81.6286 cm^3
• Polarizability: 30.6908 Å^3
• Polar Surface Area: 85.97 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds