6-bromo-3-(7-methoxy-2-oxo-2H-chromen-4-yl)-2H-chromen-2-one

• ChemBase ID: 199194
• Molecular Formular: C19H11BrO5
• Molecular Mass: 399.19164
• Monoisotopic Mass: 397.97898545
• SMILES: c1(c2c(=O)oc3c(c2)cc(cc3)Br)c2c(oc(=O)c1)cc(cc2)OC
• Canonical SMILES: COc1ccc2c(c1)oc(=O)cc2c1cc2cc(Br)ccc2oc1=O
• InChI: InChI=1S/C19H11BrO5/c1-23-12-3-4-13-14(9-18(21)24-17(13)8-12)15-7-10-6-11(20)2-5-16(10)25-19(15)22/h2-9H,1H3
• InChIKey: GBIABOSHFBIEDZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-bromo-3-(7-methoxy-2-oxo-2H-chromen-4-yl)-2H-chromen-2-one
• IUPAC Traditional name: 6-bromo-3-(7-methoxy-2-oxochromen-4-yl)chromen-2-one

Database IDs

• PubChem SID: 164255104
• PubChem CID: 1754599

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.5198824
• LogD (pH = 7.4): 3.5198824
• Log P: 3.5198824
• Molar Refractivity: 94.8181 cm^3
• Polarizability: 36.003307 Å^3
• Polar Surface Area: 61.83 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds