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

• ChemBase ID: 220250
• Molecular Formular: C23H22O8
• Molecular Mass: 426.41598
• Monoisotopic Mass: 426.13146766
• SMILES: c1(c2c(c(c(cc2)OC)OC)oc(=O)c1)C(CC(=O)c1cc(OC)ccc1)C(=O)OC
• Canonical SMILES: COc1cccc(c1)C(=O)CC(c1cc(=O)oc2c1ccc(c2OC)OC)C(=O)OC
• InChI: InChI=1S/C23H22O8/c1-27-14-7-5-6-13(10-14)18(24)11-17(23(26)30-4)16-12-20(25)31-21-15(16)8-9-19(28-2)22(21)29-3/h5-10,12,17H,11H2,1-4H3
• InChIKey: ZXGJHSAUARQQQF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164276160
• PubChem CID: 17572073

CALCULATED PROPERTIES

• Acid pKa: 12.679442
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 2.3015137
• LogD (pH = 7.4): 2.3015113
• Log P: 2.3015137
• Molar Refractivity: 110.9137 cm^3
• Polarizability: 42.934074 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