2-[6-methoxy-1-methyl-3-(propan-2-yl)naphthalen-2-yl]propanoic acid

• ChemBase ID: 171935
• Molecular Formular: C18H22O3
• Molecular Mass: 286.36548
• Monoisotopic Mass: 286.15689456
• SMILES: c1cc(cc2c1c(c(c(c2)C(C)C)C(C)C(=O)O)C)OC
• Canonical SMILES: COc1ccc2c(c1)cc(c(c2C)C(C(=O)O)C)C(C)C
• InChI: InChI=1S/C18H22O3/c1-10(2)16-9-13-8-14(21-5)6-7-15(13)11(3)17(16)12(4)18(19)20/h6-10,12H,1-5H3,(H,19,20)
• InChIKey: HQVXLTFGFKANHP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[6-methoxy-1-methyl-3-(propan-2-yl)naphthalen-2-yl]propanoic acid
• IUPAC Traditional name: 2-(3-isopropyl-6-methoxy-1-methylnaphthalen-2-yl)propanoic acid
• Synonyms: 3-Isopropyl-1-methyl Naproxen; Isopropyl Methyl-6-methoxy-α-methyl-2-naphthaleneacetic Acid

Database IDs

• PubChem SID: 164227845
• PubChem CID: 71749620

CALCULATED PROPERTIES

• Acid pKa: 4.462021
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.6695614
• LogD (pH = 7.4): 1.9047815
• Log P: 4.7442164
• Molar Refractivity: 84.0855 cm^3
• Polarizability: 33.606102 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - I872665

3-Isopropyl-1-methyl Naproxen is an impurity of Naproxen (N377526). Naproxen impurity C.