1-[5-(benzyloxy)-2-methyl-1-benzofuran-3-yl]ethan-1-one

• ChemBase ID: 310495
• Molecular Formular: C18H16O3
• Molecular Mass: 280.31784
• Monoisotopic Mass: 280.10994437
• SMILES: c1(c(oc2c1cc(OCc1ccccc1)cc2)C)C(=O)C
• Canonical SMILES: CC(=O)c1c(C)oc2c1cc(OCc1ccccc1)cc2
• InChI: InChI=1S/C18H16O3/c1-12(19)18-13(2)21-17-9-8-15(10-16(17)18)20-11-14-6-4-3-5-7-14/h3-10H,11H2,1-2H3
• InChIKey: FCROKKATVXFIHH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[5-(benzyloxy)-2-methyl-1-benzofuran-3-yl]ethan-1-one
• IUPAC Traditional name: 1-[5-(benzyloxy)-2-methyl-1-benzofuran-3-yl]ethanone
• Synonyms: 1-[5-(benzyloxy)-2-methyl-1-benzofuran-3-yl]ethanone

Database IDs

• CAS Number: 309935-98-6
• MDL Number: MFCD01454237

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.45638
• LogD (pH = 7.4): 3.45638
• Log P: 3.45638
• Molar Refractivity: 81.5274 cm^3
• Polarizability: 32.339046 Å^3
• Polar Surface Area: 39.44 Å^2