ethyl 4-(2-{5,5-dimethyl-8-[4-(2H3)methyl(2H4)phenyl]-5,6-dihydronaphthalen-2-yl}ethynyl)benzoate

• ChemBase ID: 159599
• Molecular Formular: C30H28O2
• Molecular Mass: 420.54212
• Monoisotopic Mass: 420.20893014
• SMILES: c12c(cc(cc1)C#Cc1ccc(cc1)C(=O)OCC)C(=CCC2(C)C)c1ccc(cc1)C
• Canonical SMILES: CCOC(=O)c1ccc(cc1)C#Cc1ccc2c(c1)C(=CCC2(C)C)c1ccc(cc1)C
• InChI: InChI=1S/C30H28O2/c1-5-32-29(31)25-15-10-22(11-16-25)8-9-23-12-17-28-27(20-23)26(18-19-30(28,3)4)24-13-6-21(2)7-14-24/h6-7,10-18,20H,5,19H2,1-4H3
• InChIKey: YQBZMGXOWNSVJL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-(2-{5,5-dimethyl-8-[4-(^2H₃)methyl(^2H₄)phenyl]-5,6-dihydronaphthalen-2-yl}ethynyl)benzoate
• IUPAC Traditional name: ethyl 4-(2-{5,5-dimethyl-8-[4-(^2H₃)methyl(^2H₄)phenyl]-6H-naphthalen-2-yl}ethynyl)benzoate
• Synonyms: 4-[2-[5,6-Dihydro-5,5-dimethyl-8-(4-methylphenyl-d7)-2-naphthalenyl]ethynyl]benzoic Acid Ethyl Ester; AGN 193109-d7 Ethyl Ester

Database IDs

• PubChem SID: 162253734
• PubChem CID: 71313056

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 8.161319
• LogD (pH = 7.4): 8.161319
• Log P: 8.161319
• Molar Refractivity: 136.8849 cm^3
• Polarizability: 50.349754 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Ethyl Acetate
• Apperance: White Solid

DETAILS

Toronto Research Chemicals - A427012

Precursor to labelled AGN 193109

REFERENCES

• Johnson, A., et al.: J. Med. Chem., 38, 4764 (1995)