5-(benzyloxy)-2-methyl-1-benzofuran-3-carboxylic acid

• ChemBase ID: 311496
• Molecular Formular: C17H14O4
• Molecular Mass: 282.29066
• Monoisotopic Mass: 282.08920893
• SMILES: c1(c(oc2c1cc(OCc1ccccc1)cc2)C)C(=O)O
• Canonical SMILES: OC(=O)c1c(C)oc2c1cc(OCc1ccccc1)cc2
• InChI: InChI=1S/C17H14O4/c1-11-16(17(18)19)14-9-13(7-8-15(14)21-11)20-10-12-5-3-2-4-6-12/h2-9H,10H2,1H3,(H,18,19)
• InChIKey: YYQFBUCGMUABMK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(benzyloxy)-2-methyl-1-benzofuran-3-carboxylic acid
• IUPAC Traditional name: 5-(benzyloxy)-2-methyl-1-benzofuran-3-carboxylic acid
• Synonyms: 5-(benzyloxy)-2-methyl-1-benzofuran-3-carboxylic acid

Database IDs

• CAS Number: 5010-53-7
• MDL Number: MFCD01847521

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.154239
• LogD (pH = 7.4): 0.46510404
• Log P: 3.5563152
• Molar Refractivity: 78.3808 cm^3
• Polarizability: 30.907104 Å^3
• Polar Surface Area: 59.67 Å^2