2-{[(2E)-2-(furan-2-ylmethylidene)-3-oxo-2,3-dihydro-1-benzofuran-6-yl]oxy}acetic acid

• ChemBase ID: 119710
• Molecular Formular: C15H10O6
• Molecular Mass: 286.2363
• Monoisotopic Mass: 286.04773804
• SMILES: C\1(=C/c2occc2)/C(=O)c2c(O1)cc(OCC(=O)O)cc2
• Canonical SMILES: OC(=O)COc1ccc2c(c1)O/C(=C/c1ccco1)/C2=O
• InChI: InChI=1S/C15H10O6/c16-14(17)8-20-10-3-4-11-12(6-10)21-13(15(11)18)7-9-2-1-5-19-9/h1-7H,8H2,(H,16,17)/b13-7+
• InChIKey: CXMMRNHHOKPGNJ-NTUHNPAUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(2E)-2-(furan-2-ylmethylidene)-3-oxo-2,3-dihydro-1-benzofuran-6-yl]oxy}acetic acid
• IUPAC Traditional name: {[(2E)-2-(furan-2-ylmethylidene)-3-oxo-1-benzofuran-6-yl]oxy}acetic acid
• Synonyms: (E)-2-((2-(furan-2-ylmethylene)-3-oxo-2,3-dihydrobenzofuran-6-yl)oxy)acetic acid

Database IDs

• PubChem SID: 162108126
• PubChem CID: 2033956

CALCULATED PROPERTIES

• Acid pKa: 2.7419267
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.1080798
• LogD (pH = 7.4): -1.9154905
• Log P: 1.582833
• Molar Refractivity: 71.985 cm^3
• Polarizability: 27.109512 Å^3
• Polar Surface Area: 85.97 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true