3-(2,4-dimethoxyphenyl)-2-oxo-2H-chromen-7-yl 3,4-dimethoxybenzoate

• ChemBase ID: 211497
• Molecular Formular: C26H22O8
• Molecular Mass: 462.44808
• Monoisotopic Mass: 462.13146766
• SMILES: c1(c(=O)oc2c(c1)ccc(c2)OC(=O)c1cc(c(cc1)OC)OC)c1c(cc(cc1)OC)OC
• Canonical SMILES: COc1ccc(c(c1)OC)c1cc2ccc(cc2oc1=O)OC(=O)c1ccc(c(c1)OC)OC
• InChI: InChI=1S/C26H22O8/c1-29-17-8-9-19(23(13-17)31-3)20-11-15-5-7-18(14-22(15)34-26(20)28)33-25(27)16-6-10-21(30-2)24(12-16)32-4/h5-14H,1-4H3
• InChIKey: DKMGJDHZXNHOOE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,4-dimethoxyphenyl)-2-oxo-2H-chromen-7-yl 3,4-dimethoxybenzoate
• IUPAC Traditional name: 3-(2,4-dimethoxyphenyl)-2-oxochromen-7-yl 3,4-dimethoxybenzoate

Database IDs

• PubChem SID: 164267407
• PubChem CID: 4838473

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 4.4821978
• LogD (pH = 7.4): 4.4821978
• Log P: 4.4821978
• Molar Refractivity: 123.6564 cm^3
• Polarizability: 47.606327 Å^3
• Polar Surface Area: 89.52 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds