3-(4-bromophenoxy)-7-hydroxy-4H-chromen-4-one

• ChemBase ID: 191446
• Molecular Formular: C15H9BrO4
• Molecular Mass: 333.13356
• Monoisotopic Mass: 331.96842077
• SMILES: c1(c(=O)c2c(oc1)cc(cc2)O)Oc1ccc(Br)cc1
• Canonical SMILES: Brc1ccc(cc1)Oc1coc2c(c1=O)ccc(c2)O
• InChI: InChI=1S/C15H9BrO4/c16-9-1-4-11(5-2-9)20-14-8-19-13-7-10(17)3-6-12(13)15(14)18/h1-8,17H
• InChIKey: QJJSOHSKNGDMSV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-bromophenoxy)-7-hydroxy-4H-chromen-4-one
• IUPAC Traditional name: 3-(4-bromophenoxy)-7-hydroxychromen-4-one

Database IDs

• PubChem SID: 164247356
• PubChem CID: 5413042

CALCULATED PROPERTIES

• Acid pKa: 6.3330693
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.6326358
• LogD (pH = 7.4): 2.623678
• Log P: 3.691696
• Molar Refractivity: 77.1191 cm^3
• Polarizability: 29.31664 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds