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

• ChemBase ID: 183824
• Molecular Formular: C18H18O3
• Molecular Mass: 282.33372
• Monoisotopic Mass: 282.12559444
• SMILES: c1(c2oc(cc2)C)c(oc2c1cc(cc2)C)CCC(=O)C
• Canonical SMILES: CC(=O)CCc1oc2c(c1c1ccc(o1)C)cc(cc2)C
• InChI: InChI=1S/C18H18O3/c1-11-4-7-15-14(10-11)18(16-9-6-13(3)20-16)17(21-15)8-5-12(2)19/h4,6-7,9-10H,5,8H2,1-3H3
• InChIKey: LGWUYFGPDZNWRD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164239734
• PubChem CID: 799487

CALCULATED PROPERTIES

• Acid pKa: 18.730927
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.7288601
• LogD (pH = 7.4): 3.7288601
• Log P: 3.7288601
• Molar Refractivity: 82.1083 cm^3
• Polarizability: 33.541924 Å^3
• Polar Surface Area: 43.35 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds