3-(4-bromophenyl)-7-[(4-methoxyphenyl)methoxy]-4H-chromen-4-one

• ChemBase ID: 193721
• Molecular Formular: C23H17BrO4
• Molecular Mass: 437.28268
• Monoisotopic Mass: 436.03102102
• SMILES: c1(c(=O)c2c(oc1)cc(OCc1ccc(cc1)OC)cc2)c1ccc(cc1)Br
• Canonical SMILES: COc1ccc(cc1)COc1ccc2c(c1)occ(c2=O)c1ccc(cc1)Br
• InChI: InChI=1S/C23H17BrO4/c1-26-18-8-2-15(3-9-18)13-27-19-10-11-20-22(12-19)28-14-21(23(20)25)16-4-6-17(24)7-5-16/h2-12,14H,13H2,1H3
• InChIKey: HTYZCWKOQYHYIN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164249631
• PubChem CID: 1614265

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 5.5154514
• LogD (pH = 7.4): 5.5154514
• Log P: 5.5154514
• Molar Refractivity: 110.902 cm^3
• Polarizability: 42.595684 Å^3
• Polar Surface Area: 44.76 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds