4-(4-methoxynaphthalen-1-yl)-4-oxobutanoic acid

• ChemBase ID: 795868
• Molecular Formular: C15H14O4
• Molecular Mass: 258.26926
• Monoisotopic Mass: 258.08920893
• SMILES: C(=O)(CCC(=O)c1c2ccccc2c(cc1)OC)O
• Canonical SMILES: COc1ccc(c2c1cccc2)C(=O)CCC(=O)O
• InChI: InChI=1S/C15H14O4/c1-19-14-8-6-11(13(16)7-9-15(17)18)10-4-2-3-5-12(10)14/h2-6,8H,7,9H2,1H3,(H,17,18)
• InChIKey: FHGJSJFIQNQBCK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-methoxynaphthalen-1-yl)-4-oxobutanoic acid
• IUPAC Traditional name: 4-(4-methoxynaphthalen-1-yl)-4-oxobutanoic acid
• Synonyms: 4-(4-Methoxynaphthalen-1-yl)-4-oxobutanoic acid

Database IDs

• CAS Number: 3562-99-0

CALCULATED PROPERTIES

• Acid pKa: 4.0488358
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.7249064
• LogD (pH = 7.4): -0.94283074
• Log P: 2.1875615
• Molar Refractivity: 70.2675 cm^3
• Polarizability: 28.27899 Å^3
• Polar Surface Area: 63.6 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%