3-(3,4-dimethoxyphenyl)-7-(2-{[3-(3,4-dimethoxyphenyl)-2-oxo-2H-chromen-7-yl]oxy}ethoxy)-2H-chromen-2-one

• ChemBase ID: 217082
• Molecular Formular: C36H30O10
• Molecular Mass: 622.6174
• Monoisotopic Mass: 622.18389716
• SMILES: c1(c(=O)oc2c(c1)ccc(c2)OCCOc1cc2oc(=O)c(cc2cc1)c1cc(c(cc1)OC)OC)c1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)c1cc2ccc(cc2oc1=O)OCCOc1ccc2c(c1)oc(=O)c(c2)c1ccc(c(c1)OC)OC
• InChI: InChI=1S/C36H30O10/c1-39-29-11-7-21(17-33(29)41-3)27-15-23-5-9-25(19-31(23)45-35(27)37)43-13-14-44-26-10-6-24-16-28(36(38)46-32(24)20-26)22-8-12-30(40-2)34(18-22)42-4/h5-12,15-20H,13-14H2,1-4H3
• InChIKey: AILGZMKLBJHKOA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3,4-dimethoxyphenyl)-7-(2-{[3-(3,4-dimethoxyphenyl)-2-oxo-2H-chromen-7-yl]oxy}ethoxy)-2H-chromen-2-one
• IUPAC Traditional name: 3-(3,4-dimethoxyphenyl)-7-(2-{[3-(3,4-dimethoxyphenyl)-2-oxochromen-7-yl]oxy}ethoxy)chromen-2-one

Database IDs

• PubChem SID: 164272992
• PubChem CID: 16407211

CALCULATED PROPERTIES

• H Acceptors: 8
• H Donor: 0
• LogD (pH = 5.5): 5.785342
• LogD (pH = 7.4): 5.785342
• Log P: 5.785342
• Molar Refractivity: 168.8116 cm^3
• Polarizability: 65.10418 Å^3
• Polar Surface Area: 107.98 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds