ethyl 8-methoxy-2-oxo-2H-chromene-3-carboxylate

• ChemBase ID: 185761
• Molecular Formular: C13H12O5
• Molecular Mass: 248.23138
• Monoisotopic Mass: 248.06847348
• SMILES: c1(c(=O)oc2c(c1)cccc2OC)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1cc2cccc(c2oc1=O)OC
• InChI: InChI=1S/C13H12O5/c1-3-17-12(14)9-7-8-5-4-6-10(16-2)11(8)18-13(9)15/h4-7H,3H2,1-2H3
• InChIKey: ATXWFSDEXYKQST-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 8-methoxy-2-oxo-2H-chromene-3-carboxylate
• IUPAC Traditional name: ethyl 8-methoxy-2-oxochromene-3-carboxylate

Database IDs

• PubChem SID: 164241671
• PubChem CID: 226650

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.9489667
• LogD (pH = 7.4): 1.9489667
• Log P: 1.9489667
• Molar Refractivity: 63.6038 cm^3
• Polarizability: 24.555103 Å^3
• Polar Surface Area: 61.83 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds