7-[(4-bromophenyl)methoxy]-4-(8-methoxy-2-oxo-2H-chromen-3-yl)-8-methyl-2H-chromen-2-one

• ChemBase ID: 204032
• Molecular Formular: C27H19BrO6
• Molecular Mass: 519.34016
• Monoisotopic Mass: 518.03650033
• SMILES: c1(c2c(=O)oc3c(c2)cccc3OC)c2c(oc(=O)c1)c(c(OCc1ccc(Br)cc1)cc2)C
• Canonical SMILES: COc1cccc2c1oc(=O)c(c2)c1cc(=O)oc2c1ccc(c2C)OCc1ccc(cc1)Br
• InChI: InChI=1S/C27H19BrO6/c1-15-22(32-14-16-6-8-18(28)9-7-16)11-10-19-20(13-24(29)33-25(15)19)21-12-17-4-3-5-23(31-2)26(17)34-27(21)30/h3-13H,14H2,1-2H3
• InChIKey: FTBAIYIIKRLZRC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-[(4-bromophenyl)methoxy]-4-(8-methoxy-2-oxo-2H-chromen-3-yl)-8-methyl-2H-chromen-2-one
• IUPAC Traditional name: 7-[(4-bromophenyl)methoxy]-4-(8-methoxy-2-oxochromen-3-yl)-8-methylchromen-2-one

Database IDs

• PubChem SID: 164259942
• PubChem CID: 1767581

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 5.600106
• LogD (pH = 7.4): 5.600106
• Log P: 5.600106
• Molar Refractivity: 130.9351 cm^3
• Polarizability: 49.8041 Å^3
• Polar Surface Area: 71.06 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds