2-(1-benzofuran-2-yl)-6-bromo-4H-chromen-4-one

• ChemBase ID: 182142
• Molecular Formular: C17H9BrO3
• Molecular Mass: 341.15556
• Monoisotopic Mass: 339.97350615
• SMILES: c1(c2oc3c(c2)cccc3)cc(=O)c2c(o1)ccc(c2)Br
• Canonical SMILES: Brc1ccc2c(c1)c(=O)cc(o2)c1cc2c(o1)cccc2
• InChI: InChI=1S/C17H9BrO3/c18-11-5-6-15-12(8-11)13(19)9-17(21-15)16-7-10-3-1-2-4-14(10)20-16/h1-9H
• InChIKey: JUOFJHDSFXVAAY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-benzofuran-2-yl)-6-bromo-4H-chromen-4-one
• IUPAC Traditional name: 2-(1-benzofuran-2-yl)-6-bromochromen-4-one

Database IDs

• PubChem SID: 164238052
• PubChem CID: 740730

CALCULATED PROPERTIES

• Acid pKa: 13.561583
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.8152623
• LogD (pH = 7.4): 3.815262
• Log P: 3.8152623
• Molar Refractivity: 83.3126 cm^3
• Polarizability: 32.348557 Å^3
• Polar Surface Area: 39.44 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds