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

• ChemBase ID: 182373
• Molecular Formular: C17H15BrO3
• Molecular Mass: 347.2032
• Monoisotopic Mass: 346.02045634
• SMILES: c1(c2oc(cc2)C)c(oc2c1cc(cc2)Br)CCC(=O)C
• Canonical SMILES: CC(=O)CCc1oc2c(c1c1ccc(o1)C)cc(cc2)Br
• InChI: InChI=1S/C17H15BrO3/c1-10(19)3-6-16-17(15-7-4-11(2)20-15)13-9-12(18)5-8-14(13)21-16/h4-5,7-9H,3,6H2,1-2H3
• InChIKey: ZSQNYZHISXRHAQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164238283
• PubChem CID: 799488

CALCULATED PROPERTIES

• Acid pKa: 18.723087
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.9841914
• LogD (pH = 7.4): 3.9841914
• Log P: 3.9841914
• Molar Refractivity: 84.6899 cm^3
• Polarizability: 34.40356 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