ethyl 2-(7,8-dimethoxy-2-oxo-2H-chromen-4-yl)-4-oxo-4-phenylbutanoate

• ChemBase ID: 220454
• Molecular Formular: C23H22O7
• Molecular Mass: 410.41658
• Monoisotopic Mass: 410.13655304
• SMILES: c1(c2c(c(c(cc2)OC)OC)oc(=O)c1)C(CC(=O)c1ccccc1)C(=O)OCC
• Canonical SMILES: CCOC(=O)C(c1cc(=O)oc2c1ccc(c2OC)OC)CC(=O)c1ccccc1
• InChI: InChI=1S/C23H22O7/c1-4-29-23(26)17(12-18(24)14-8-6-5-7-9-14)16-13-20(25)30-21-15(16)10-11-19(27-2)22(21)28-3/h5-11,13,17H,4,12H2,1-3H3
• InChIKey: PWVGZKQNTGZRPE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(7,8-dimethoxy-2-oxo-2H-chromen-4-yl)-4-oxo-4-phenylbutanoate
• IUPAC Traditional name: ethyl 2-(7,8-dimethoxy-2-oxochromen-4-yl)-4-oxo-4-phenylbutanoate

Database IDs

• PubChem SID: 164276364
• PubChem CID: 17572259

CALCULATED PROPERTIES

• Acid pKa: 12.813606
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.8159928
• LogD (pH = 7.4): 2.8159912
• Log P: 2.8159928
• Molar Refractivity: 109.1991 cm^3
• Polarizability: 42.22843 Å^3
• Polar Surface Area: 88.13 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds