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

• ChemBase ID: 209375
• Molecular Formular: C29H22O8
• Molecular Mass: 498.48018
• Monoisotopic Mass: 498.13146766
• SMILES: c1(c2c(=O)oc3c(c2)cccc3OC)c2c(oc(=O)c1)c(c(OCC(=O)c1ccc(cc1)OC)cc2)C
• Canonical SMILES: COc1ccc(cc1)C(=O)COc1ccc2c(c1C)oc(=O)cc2c1cc2cccc(c2oc1=O)OC
• InChI: InChI=1S/C29H22O8/c1-16-24(35-15-23(30)17-7-9-19(33-2)10-8-17)12-11-20-21(14-26(31)36-27(16)20)22-13-18-5-4-6-25(34-3)28(18)37-29(22)32/h4-14H,15H2,1-3H3
• InChIKey: QCZHGPCOHHQBTB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164265285
• PubChem CID: 1786417

CALCULATED PROPERTIES

• Acid pKa: 16.868626
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 4.181431
• LogD (pH = 7.4): 4.181431
• Log P: 4.181431
• Molar Refractivity: 135.0646 cm^3
• Polarizability: 51.48838 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