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

• ChemBase ID: 196735
• Molecular Formular: C23H22O9
• Molecular Mass: 442.41538
• Monoisotopic Mass: 442.12638228
• SMILES: c1(c(oc2c(c1=O)ccc(c2)OCC(=O)OC)C(=O)OCC)c1cc(c(cc1)OC)OC
• Canonical SMILES: CCOC(=O)c1oc2cc(OCC(=O)OC)ccc2c(=O)c1c1ccc(c(c1)OC)OC
• InChI: InChI=1S/C23H22O9/c1-5-30-23(26)22-20(13-6-9-16(27-2)18(10-13)28-3)21(25)15-8-7-14(11-17(15)32-22)31-12-19(24)29-4/h6-11H,5,12H2,1-4H3
• InChIKey: PQTCNJQWIPFBJY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164252645
• PubChem CID: 1304410

CALCULATED PROPERTIES

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 2.8520937
• LogD (pH = 7.4): 2.8520937
• Log P: 2.8520937
• Molar Refractivity: 112.8065 cm^3
• Polarizability: 43.654423 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