7-[(4-bromophenyl)methoxy]-3-(2-methoxyphenyl)-4H-chromen-4-one

• ChemBase ID: 193774
• Molecular Formular: C23H17BrO4
• Molecular Mass: 437.28268
• Monoisotopic Mass: 436.03102102
• SMILES: c1(c(=O)c2c(oc1)cc(OCc1ccc(Br)cc1)cc2)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1c1coc2c(c1=O)ccc(c2)OCc1ccc(cc1)Br
• InChI: InChI=1S/C23H17BrO4/c1-26-21-5-3-2-4-18(21)20-14-28-22-12-17(10-11-19(22)23(20)25)27-13-15-6-8-16(24)9-7-15/h2-12,14H,13H2,1H3
• InChIKey: IPKYJOSKFIVDQK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-[(4-bromophenyl)methoxy]-3-(2-methoxyphenyl)-4H-chromen-4-one
• IUPAC Traditional name: 7-[(4-bromophenyl)methoxy]-3-(2-methoxyphenyl)chromen-4-one

Database IDs

• PubChem SID: 164249684
• PubChem CID: 1561709

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: 42.597668 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