4-[5-methyl-3-(4-methylphenyl)-1-benzofuran-2-yl]butan-2-one

• ChemBase ID: 180654
• Molecular Formular: C20H20O2
• Molecular Mass: 292.3716
• Monoisotopic Mass: 292.14632988
• SMILES: c1(c(c2c(o1)ccc(c2)C)c1ccc(cc1)C)CCC(=O)C
• Canonical SMILES: CC(=O)CCc1oc2c(c1c1ccc(cc1)C)cc(cc2)C
• InChI: InChI=1S/C20H20O2/c1-13-4-8-16(9-5-13)20-17-12-14(2)6-10-18(17)22-19(20)11-7-15(3)21/h4-6,8-10,12H,7,11H2,1-3H3
• InChIKey: ORFDNEXZKFEMJE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[5-methyl-3-(4-methylphenyl)-1-benzofuran-2-yl]butan-2-one
• IUPAC Traditional name: 4-[5-methyl-3-(4-methylphenyl)-1-benzofuran-2-yl]butan-2-one

Database IDs

• PubChem SID: 164236564
• PubChem CID: 1747517

CALCULATED PROPERTIES

• Acid pKa: 18.916676
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.9824734
• LogD (pH = 7.4): 4.9824734
• Log P: 4.9824734
• Molar Refractivity: 89.6089 cm^3
• Polarizability: 36.762188 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