4-(5-bromo-1-benzofuran-2-yl)-6-hydroxy-2H-chromen-2-one

• ChemBase ID: 210502
• Molecular Formular: C17H9BrO4
• Molecular Mass: 357.15496
• Monoisotopic Mass: 355.96842077
• SMILES: c1(c2c3c(oc(=O)c2)ccc(c3)O)oc2c(c1)cc(cc2)Br
• Canonical SMILES: Brc1ccc2c(c1)cc(o2)c1cc(=O)oc2c1cc(O)cc2
• InChI: InChI=1S/C17H9BrO4/c18-10-1-3-14-9(5-10)6-16(21-14)13-8-17(20)22-15-4-2-11(19)7-12(13)15/h1-8,19H
• InChIKey: HJGVJZBRJMFFTG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(5-bromo-1-benzofuran-2-yl)-6-hydroxy-2H-chromen-2-one
• IUPAC Traditional name: 4-(5-bromo-1-benzofuran-2-yl)-6-hydroxychromen-2-one

Database IDs

• PubChem SID: 164266412
• PubChem CID: 1793129

CALCULATED PROPERTIES

• Acid pKa: 9.281678
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.7607987
• LogD (pH = 7.4): 3.7552383
• Log P: 3.76087
• Molar Refractivity: 93.4236 cm^3
• Polarizability: 33.00979 Å^3
• Polar Surface Area: 59.67 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds