methyl 2-(7-methoxy-8-methyl-2-oxo-2H-chromen-4-yl)-4-(4-methoxyphenyl)-4-oxobutanoate

• ChemBase ID: 220390
• Molecular Formular: C23H22O7
• Molecular Mass: 410.41658
• Monoisotopic Mass: 410.13655304
• SMILES: c1(c2c(oc(=O)c1)c(c(cc2)OC)C)C(CC(=O)c1ccc(cc1)OC)C(=O)OC
• Canonical SMILES: COc1ccc(cc1)C(=O)CC(c1cc(=O)oc2c1ccc(c2C)OC)C(=O)OC
• InChI: InChI=1S/C23H22O7/c1-13-20(28-3)10-9-16-17(12-21(25)30-22(13)16)18(23(26)29-4)11-19(24)14-5-7-15(27-2)8-6-14/h5-10,12,18H,11H2,1-4H3
• InChIKey: IMUVLMSEKQLSCF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164276300
• PubChem CID: 17572204

CALCULATED PROPERTIES

• Acid pKa: 13.032176
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.9726062
• LogD (pH = 7.4): 2.9726052
• Log P: 2.9726062
• Molar Refractivity: 109.4917 cm^3
• Polarizability: 42.151016 Å^3
• Polar Surface Area: 88.13 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds