ethyl 7-methoxy-3-(2-methoxyphenyl)-4-oxo-4H-chromene-2-carboxylate

• ChemBase ID: 197773
• Molecular Formular: C20H18O6
• Molecular Mass: 354.35332
• Monoisotopic Mass: 354.1103383
• SMILES: c1(c(oc2c(c1=O)ccc(c2)OC)C(=O)OCC)c1c(OC)cccc1
• Canonical SMILES: CCOC(=O)c1oc2cc(OC)ccc2c(=O)c1c1ccccc1OC
• InChI: InChI=1S/C20H18O6/c1-4-25-20(22)19-17(13-7-5-6-8-15(13)24-3)18(21)14-10-9-12(23-2)11-16(14)26-19/h5-11H,4H2,1-3H3
• InChIKey: JFMMVPXOYWDFSB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164253683
• PubChem CID: 1301608

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.3858876
• LogD (pH = 7.4): 3.3858876
• Log P: 3.3858876
• Molar Refractivity: 95.4896 cm^3
• Polarizability: 36.61098 Å^3
• Polar Surface Area: 71.06 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds