3-(4-bromophenyl)-7-hydroxy-2-methyl-4H-chromen-4-one

• ChemBase ID: 191931
• Molecular Formular: C16H11BrO3
• Molecular Mass: 331.16074
• Monoisotopic Mass: 329.98915621
• SMILES: c1(c(=O)c2c(oc1C)cc(cc2)O)c1ccc(cc1)Br
• Canonical SMILES: Brc1ccc(cc1)c1c(C)oc2c(c1=O)ccc(c2)O
• InChI: InChI=1S/C16H11BrO3/c1-9-15(10-2-4-11(17)5-3-10)16(19)13-7-6-12(18)8-14(13)20-9/h2-8,18H,1H3
• InChIKey: XXHWHHKTAAYCHI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-bromophenyl)-7-hydroxy-2-methyl-4H-chromen-4-one
• IUPAC Traditional name: 3-(4-bromophenyl)-7-hydroxy-2-methylchromen-4-one
• Synonyms: 3-(4-bromophenyl)-7-hydroxy-2-methyl-4H-chromen-4-one

Database IDs

• CAS Number: 610758-58-2
• MDL Number: MFCD01547600
• PubChem SID: 164247841
• PubChem CID: 5408502

CALCULATED PROPERTIES

• Acid pKa: 6.4695663
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.9609032
• LogD (pH = 7.4): 3.0512147
• Log P: 4.0048285
• Molar Refractivity: 81.163 cm^3
• Polarizability: 30.468714 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds