8-methoxy-3-{7-[2-(4-methoxyphenyl)-2-oxoethoxy]-2-oxo-2H-chromen-4-yl}-2H-chromen-2-one

• ChemBase ID: 210833
• Molecular Formular: C28H20O8
• Molecular Mass: 484.4536
• Monoisotopic Mass: 484.1158176
• SMILES: c1(c2c(=O)oc3c(c2)cccc3OC)c2c(oc(=O)c1)cc(OCC(=O)c1ccc(cc1)OC)cc2
• Canonical SMILES: COc1ccc(cc1)C(=O)COc1ccc2c(c1)oc(=O)cc2c1cc2cccc(c2oc1=O)OC
• InChI: InChI=1S/C28H20O8/c1-32-18-8-6-16(7-9-18)23(29)15-34-19-10-11-20-21(14-26(30)35-25(20)13-19)22-12-17-4-3-5-24(33-2)27(17)36-28(22)31/h3-14H,15H2,1-2H3
• InChIKey: FDLQEQLXRRGRQK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-methoxy-3-{7-[2-(4-methoxyphenyl)-2-oxoethoxy]-2-oxo-2H-chromen-4-yl}-2H-chromen-2-one
• IUPAC Traditional name: 8-methoxy-3-{7-[2-(4-methoxyphenyl)-2-oxoethoxy]-2-oxochromen-4-yl}chromen-2-one

Database IDs

• PubChem SID: 164266743
• PubChem CID: 1794327

CALCULATED PROPERTIES

• Acid pKa: 16.864805
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 3.6680098
• LogD (pH = 7.4): 3.6680098
• Log P: 3.6680098
• Molar Refractivity: 130.0234 cm^3
• Polarizability: 49.725044 Å^3
• Polar Surface Area: 97.36 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds