5-ethoxy-2-phenyl-1-benzofuran-3-carboxylic acid

• ChemBase ID: 311495
• Molecular Formular: C17H14O4
• Molecular Mass: 282.29066
• Monoisotopic Mass: 282.08920893
• SMILES: c1(c(oc2c1cc(cc2)OCC)c1ccccc1)C(=O)O
• Canonical SMILES: CCOc1ccc2c(c1)c(C(=O)O)c(o2)c1ccccc1
• InChI: InChI=1S/C17H14O4/c1-2-20-12-8-9-14-13(10-12)15(17(18)19)16(21-14)11-6-4-3-5-7-11/h3-10H,2H2,1H3,(H,18,19)
• InChIKey: KVFWYSGPOFMEIA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-ethoxy-2-phenyl-1-benzofuran-3-carboxylic acid
• IUPAC Traditional name: 5-ethoxy-2-phenyl-1-benzofuran-3-carboxylic acid
• Synonyms: 5-ethoxy-2-phenyl-1-benzofuran-3-carboxylic acid

Database IDs

• CAS Number: 300674-08-2
• MDL Number: MFCD01847520

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.2984474
• LogD (pH = 7.4): 0.56774545
• Log P: 3.5563152
• Molar Refractivity: 78.3808 cm^3
• Polarizability: 32.376152 Å^3
• Polar Surface Area: 59.67 Å^2