4-[3-(4-methylphenyl)-1-benzofuran-2-yl]butan-2-one

• ChemBase ID: 181492
• Molecular Formular: C19H18O2
• Molecular Mass: 278.34502
• Monoisotopic Mass: 278.13067982
• SMILES: c1(c(c2c(o1)cccc2)c1ccc(cc1)C)CCC(=O)C
• Canonical SMILES: CC(=O)CCc1oc2c(c1c1ccc(cc1)C)cccc2
• InChI: InChI=1S/C19H18O2/c1-13-7-10-15(11-8-13)19-16-5-3-4-6-17(16)21-18(19)12-9-14(2)20/h3-8,10-11H,9,12H2,1-2H3
• InChIKey: AGNNFGDYALLXFP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[3-(4-methylphenyl)-1-benzofuran-2-yl]butan-2-one
• IUPAC Traditional name: 4-[3-(4-methylphenyl)-1-benzofuran-2-yl]butan-2-one

Database IDs

• PubChem SID: 164237402
• PubChem CID: 751331

CALCULATED PROPERTIES

• Acid pKa: 18.909945
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.4690523
• LogD (pH = 7.4): 4.4690523
• Log P: 4.4690523
• Molar Refractivity: 84.5677 cm^3
• Polarizability: 35.00021 Å^3
• Polar Surface Area: 30.21 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds