6-(5,5,8,8-tetramethyl-5,6,7,8-tetrahydronaphthalene-2-carbonyl)naphthalene-2-carboxylic acid

• ChemBase ID: 2461
• Molecular Formular: C26H26O3
• Molecular Mass: 386.48284
• Monoisotopic Mass: 386.18819469
• SMILES: CC1(C)CCC(C)(C)c2c1ccc(c2)C(=O)c1cc2c(cc1)cc(cc2)C(=O)O
• Canonical SMILES: O=C(c1ccc2c(c1)ccc(c2)C(=O)O)c1ccc2c(c1)C(C)(C)CCC2(C)C
• InChI: InChI=1S/C26H26O3/c1-25(2)11-12-26(3,4)22-15-19(9-10-21(22)25)23(27)18-7-5-17-14-20(24(28)29)8-6-16(17)13-18/h5-10,13-15H,11-12H2,1-4H3,(H,28,29)
• InChIKey: RWYREGSYPCNZTL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(5,5,8,8-tetramethyl-5,6,7,8-tetrahydronaphthalene-2-carbonyl)naphthalene-2-carboxylic acid
• IUPAC Traditional name: 6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalene-2-carbonyl)naphthalene-2-carboxylic acid
• Synonyms: CD564

Database IDs

• PubChem SID: 160965911; 46504721
• PubChem CID: 2605

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.9882317
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 5.1852612
• LogD (pH = 7.4): 3.540264
• Log P: 6.706045
• Molar Refractivity: 115.8695 cm^3
• Polarizability: 45.702896 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

ALOGPS 2.1

• Log P: 6.38
• LOG S: -6.91
• Solubility (Water): 4.81e-05 g/l

DETAILS

DrugBank - DB02741

Drug information: experimental