2-{[(2Z)-2-(2H-1,3-benzodioxol-5-ylmethylidene)-3-oxo-2,3-dihydro-1-benzofuran-6-yl]oxy}acetic acid

• ChemBase ID: 119719
• Molecular Formular: C18H12O7
• Molecular Mass: 340.28368
• Monoisotopic Mass: 340.05830272
• SMILES: C\1(=C\c2cc3c(OCO3)cc2)/C(=O)c2c(O1)cc(OCC(=O)O)cc2
• Canonical SMILES: OC(=O)COc1ccc2c(c1)O/C(=C\c1ccc3c(c1)OCO3)/C2=O
• InChI: InChI=1S/C18H12O7/c19-17(20)8-22-11-2-3-12-14(7-11)25-16(18(12)21)6-10-1-4-13-15(5-10)24-9-23-13/h1-7H,8-9H2,(H,19,20)/b16-6-
• InChIKey: XZQNJJITEYYWAI-SOFYXZRVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(2Z)-2-(2H-1,3-benzodioxol-5-ylmethylidene)-3-oxo-2,3-dihydro-1-benzofuran-6-yl]oxy}acetic acid
• IUPAC Traditional name: {[(2Z)-2-(2H-1,3-benzodioxol-5-ylmethylidene)-3-oxo-1-benzofuran-6-yl]oxy}acetic acid
• Synonyms: (Z)-2-((2-(benzo[d][1,3]dioxol-5-ylmethylene)-3-oxo-2,3-dihydrobenzofuran-6-yl)oxy)acetic acid

Database IDs

• PubChem SID: 162107997
• PubChem CID: 1781381

CALCULATED PROPERTIES

• Acid pKa: 2.8622475
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -0.44050053
• LogD (pH = 7.4): -1.3430144
• Log P: 2.14582
• Molar Refractivity: 85.361 cm^3
• Polarizability: 32.69727 Å^3
• Polar Surface Area: 91.29 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds