methyl 2-{7-[2-(3,4-dimethoxyphenyl)-2-oxoethoxy]-4-methyl-2-oxo-2H-chromen-3-yl}acetate

• ChemBase ID: 216651
• Molecular Formular: C23H22O8
• Molecular Mass: 426.41598
• Monoisotopic Mass: 426.13146766
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OCC(=O)c1cc(c(cc1)OC)OC)CC(=O)OC
• Canonical SMILES: COC(=O)Cc1c(=O)oc2c(c1C)ccc(c2)OCC(=O)c1ccc(c(c1)OC)OC
• InChI: InChI=1S/C23H22O8/c1-13-16-7-6-15(10-20(16)31-23(26)17(13)11-22(25)29-4)30-12-18(24)14-5-8-19(27-2)21(9-14)28-3/h5-10H,11-12H2,1-4H3
• InChIKey: JACFJFMIYYWDBU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-{7-[2-(3,4-dimethoxyphenyl)-2-oxoethoxy]-4-methyl-2-oxo-2H-chromen-3-yl}acetate
• IUPAC Traditional name: methyl 2-{7-[2-(3,4-dimethoxyphenyl)-2-oxoethoxy]-4-methyl-2-oxochromen-3-yl}acetate

Database IDs

• PubChem SID: 164272561
• PubChem CID: 16406908

CALCULATED PROPERTIES

• Acid pKa: 16.733404
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 2.5077343
• LogD (pH = 7.4): 2.5077343
• Log P: 2.5077343
• Molar Refractivity: 110.5145 cm^3
• Polarizability: 42.929947 Å^3
• Polar Surface Area: 97.36 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds