methyl 2-(7,8-dimethoxy-2-oxo-2H-chromen-4-yl)-4-(3,4-dimethoxyphenyl)-4-oxobutanoate

• ChemBase ID: 220349
• Molecular Formular: C24H24O9
• Molecular Mass: 456.44196
• Monoisotopic Mass: 456.14203235
• SMILES: c1(c2c(c(c(cc2)OC)OC)oc(=O)c1)C(CC(=O)c1cc(c(cc1)OC)OC)C(=O)OC
• Canonical SMILES: COc1ccc(cc1OC)C(=O)CC(c1cc(=O)oc2c1ccc(c2OC)OC)C(=O)OC
• InChI: InChI=1S/C24H24O9/c1-28-18-8-6-13(10-20(18)30-3)17(25)11-16(24(27)32-5)15-12-21(26)33-22-14(15)7-9-19(29-2)23(22)31-4/h6-10,12,16H,11H2,1-5H3
• InChIKey: UVDXSNPODWVQRK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(7,8-dimethoxy-2-oxo-2H-chromen-4-yl)-4-(3,4-dimethoxyphenyl)-4-oxobutanoate
• IUPAC Traditional name: methyl 2-(7,8-dimethoxy-2-oxochromen-4-yl)-4-(3,4-dimethoxyphenyl)-4-oxobutanoate

Database IDs

• PubChem SID: 164276259
• PubChem CID: 17572169

CALCULATED PROPERTIES

• Acid pKa: 12.870126
• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 2.1438422
• LogD (pH = 7.4): 2.1438408
• Log P: 2.1438425
• Molar Refractivity: 117.3769 cm^3
• Polarizability: 45.479027 Å^3
• Polar Surface Area: 106.59 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds