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

• ChemBase ID: 185037
• Molecular Formular: C16H11BrO3
• Molecular Mass: 331.16074
• Monoisotopic Mass: 329.98915621
• SMILES: c1(c(=O)c2c(oc1)cc(cc2)OC)c1ccc(cc1)Br
• Canonical SMILES: COc1ccc2c(c1)occ(c2=O)c1ccc(cc1)Br
• InChI: InChI=1S/C16H11BrO3/c1-19-12-6-7-13-15(8-12)20-9-14(16(13)18)10-2-4-11(17)5-3-10/h2-9H,1H3
• InChIKey: NUWWCVRYXWSAIN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164240947
• PubChem CID: 740734

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.9486496
• LogD (pH = 7.4): 3.9486496
• Log P: 3.9486496
• Molar Refractivity: 79.8262 cm^3
• Polarizability: 30.53694 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