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

• ChemBase ID: 219062
• Molecular Formular: C36H30O10
• Molecular Mass: 622.6174
• Monoisotopic Mass: 622.18389716
• SMILES: c1(c(=O)c2c(oc1)cc(cc2)OCCOc1cc2c(c(=O)c(co2)c2cc(c(cc2)OC)OC)cc1)c1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)c1coc2c(c1=O)ccc(c2)OCCOc1ccc2c(c1)occ(c2=O)c1ccc(c(c1)OC)OC
• InChI: InChI=1S/C36H30O10/c1-39-29-11-5-21(15-33(29)41-3)27-19-45-31-17-23(7-9-25(31)35(27)37)43-13-14-44-24-8-10-26-32(18-24)46-20-28(36(26)38)22-6-12-30(40-2)34(16-22)42-4/h5-12,15-20H,13-14H2,1-4H3
• InChIKey: OHISMGRSYZNJLY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164274972
• PubChem CID: 16408986

CALCULATED PROPERTIES

• Polar Surface Area: 107.98 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false
• H Acceptors: 10
• H Donor: 0
• LogD (pH = 5.5): 5.5575843
• LogD (pH = 7.4): 5.5575843
• Log P: 5.5575843
• Molar Refractivity: 168.2906 cm^3
• Polarizability: 64.93029 Å^3

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds