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

• ChemBase ID: 197494
• Molecular Formular: C17H13BrO3
• Molecular Mass: 345.18732
• Monoisotopic Mass: 344.00480628
• SMILES: c1(c(=O)c2c(oc1C)cc(cc2)OC)c1ccc(cc1)Br
• Canonical SMILES: COc1ccc2c(c1)oc(c(c2=O)c1ccc(cc1)Br)C
• InChI: InChI=1S/C17H13BrO3/c1-10-16(11-3-5-12(18)6-4-11)17(19)14-8-7-13(20-2)9-15(14)21-10/h3-9H,1-2H3
• InChIKey: AUXPMQAZOGNNKF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164253404
• PubChem CID: 890530

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.1507225
• LogD (pH = 7.4): 4.1507225
• Log P: 4.1507225
• Molar Refractivity: 85.6453 cm^3
• Polarizability: 32.363216 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds