7-(2-methylpropyl)-1-[4-(2-methylpropyl)phenyl]-1,2,3,4-tetrahydronaphthalene-1,4-dicarboxylic acid

• ChemBase ID: 171499
• Molecular Formular: C26H32O4
• Molecular Mass: 408.52988
• Monoisotopic Mass: 408.2300595
• SMILES: c1c2c(ccc1CC(C)C)C(CCC2(c1ccc(cc1)CC(C)C)C(=O)O)C(=O)O
• Canonical SMILES: CC(Cc1ccc(cc1)C1(CCC(c2c1cc(cc2)CC(C)C)C(=O)O)C(=O)O)C
• InChI: InChI=1S/C26H32O4/c1-16(2)13-18-5-8-20(9-6-18)26(25(29)30)12-11-22(24(27)28)21-10-7-19(14-17(3)4)15-23(21)26/h5-10,15-17,22H,11-14H2,1-4H3,(H,27,28)(H,29,30)
• InChIKey: GXFQAIUKHDCTMF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(2-methylpropyl)-1-[4-(2-methylpropyl)phenyl]-1,2,3,4-tetrahydronaphthalene-1,4-dicarboxylic acid
• IUPAC Traditional name: 7-(2-methylpropyl)-1-[4-(2-methylpropyl)phenyl]-3,4-dihydro-2H-naphthalene-1,4-dicarboxylic acid
• Synonyms: (1RS,4RS)-7-(2-Methylrpopyl)1-[4-(2-methylpropyl)phenyl]-1,2,3,4-tetrahydronaphthalene-1,4-dicarboxylic Acid; Ibuprofen Impurity G; Ibuprofen Dimer

Database IDs

• PubChem SID: 164227409
• PubChem CID: 71749438

CALCULATED PROPERTIES

• Acid pKa: 4.064254
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 4.6801815
• LogD (pH = 7.4): 1.1853993
• Log P: 6.939963
• Molar Refractivity: 118.0791 cm^3
• Polarizability: 45.827354 Å^3
• Polar Surface Area: 74.6 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

DETAILS

Toronto Research Chemicals - I140040

A dimer impurity of Ibuprofen (I140000).