3-(3,4-dichlorophenyl)-1-(3-ethyl-5,5,8,8-tetramethyl-5,6,7,8-tetrahydronaphthalen-2-yl)prop-2-en-1-one

• ChemBase ID: 80441
• Molecular Formular: C25H28Cl2O
• Molecular Mass: 415.39522
• Monoisotopic Mass: 414.15172088
• SMILES: O=C(c1c(cc2c(c1)C(CCC2(C)C)(C)C)CC)/C=C/c1ccc(c(c1)Cl)Cl
• Canonical SMILES: CCc1cc2c(cc1C(=O)/C=C/c1ccc(c(c1)Cl)Cl)C(C)(C)CCC2(C)C
• InChI: InChI=1S/C25H28Cl2O/c1-6-17-14-19-20(25(4,5)12-11-24(19,2)3)15-18(17)23(28)10-8-16-7-9-21(26)22(27)13-16/h7-10,13-15H,6,11-12H2,1-5H3
• InChIKey: MFXMPQHOPZLOMG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3,4-dichlorophenyl)-1-(3-ethyl-5,5,8,8-tetramethyl-5,6,7,8-tetrahydronaphthalen-2-yl)prop-2-en-1-one
• IUPAC Traditional name: 3-(3,4-dichlorophenyl)-1-(3-ethyl-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-2-en-1-one
• Synonyms: 3-(3,4-dichlorophenyl)-1-(3-ethyl-5,5,8,8-tetramethyl-5,6,7,8-tetrahydronaphthalen-2-yl)prop-2-en-1-one

Database IDs

• MDL Number: MFCD00117875
• PubChem SID: 162067561
• PubChem CID: 5708690

CALCULATED PROPERTIES

• Acid pKa: 16.925322
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 8.682792
• LogD (pH = 7.4): 8.682792
• Log P: 8.682792
• Molar Refractivity: 121.6584 cm^3
• Polarizability: 46.541042 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false