ethyl 5-methoxy-4-oxo-1,4-dihydronaphthalene-2-carboxylate

• ChemBase ID: 806394
• Molecular Formular: C14H14O4
• Molecular Mass: 246.25856
• Monoisotopic Mass: 246.08920893
• SMILES: c1cc2c(c(c1)OC)C(=O)C=C(C2)C(=O)OCC
• Canonical SMILES: CCOC(=O)C1=CC(=O)c2c(C1)cccc2OC
• InChI: InChI=1S/C14H14O4/c1-3-18-14(16)10-7-9-5-4-6-12(17-2)13(9)11(15)8-10/h4-6,8H,3,7H2,1-2H3
• InChIKey: JONADPIKELKWHA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5-methoxy-4-oxo-1,4-dihydronaphthalene-2-carboxylate
• IUPAC Traditional name: ethyl 5-methoxy-4-oxo-1H-naphthalene-2-carboxylate
• Synonyms: ETHYL 5-METHOXY-4-OXO-1,4-DIHYDRONAPHTHALENE-2-CARBOXYLATE

CALCULATED PROPERTIES

• Acid pKa: 6.031604
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.1804574
• LogD (pH = 7.4): 0.90865475
• Log P: 2.292366
• Molar Refractivity: 67.4001 cm^3
• Polarizability: 25.595098 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%