ethyl 3-(3,4-dimethoxyphenyl)-4-oxo-7-(2-oxo-2-phenylethoxy)-4H-chromene-2-carboxylate

• ChemBase ID: 197219
• Molecular Formular: C28H24O8
• Molecular Mass: 488.48536
• Monoisotopic Mass: 488.14711773
• SMILES: c1(c(oc2c(c1=O)ccc(c2)OCC(=O)c1ccccc1)C(=O)OCC)c1cc(c(cc1)OC)OC
• Canonical SMILES: CCOC(=O)c1oc2cc(OCC(=O)c3ccccc3)ccc2c(=O)c1c1ccc(c(c1)OC)OC
• InChI: InChI=1S/C28H24O8/c1-4-34-28(31)27-25(18-10-13-22(32-2)24(14-18)33-3)26(30)20-12-11-19(15-23(20)36-27)35-16-21(29)17-8-6-5-7-9-17/h5-15H,4,16H2,1-3H3
• InChIKey: WCGJKPAOINBWTK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-(3,4-dimethoxyphenyl)-4-oxo-7-(2-oxo-2-phenylethoxy)-4H-chromene-2-carboxylate
• IUPAC Traditional name: ethyl 3-(3,4-dimethoxyphenyl)-4-oxo-7-(2-oxo-2-phenylethoxy)chromene-2-carboxylate

Database IDs

• PubChem SID: 164253129
• PubChem CID: 1307759

CALCULATED PROPERTIES

• Acid pKa: 16.672907
• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 4.4604387
• LogD (pH = 7.4): 4.4604387
• Log P: 4.4604387
• Molar Refractivity: 131.8545 cm^3
• Polarizability: 50.618206 Å^3
• Polar Surface Area: 97.36 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds