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编号: 80441
• 分子式: C25H28Cl2O
• 平均质量: 415.39522
• 单一同位素质量: 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

名称和登记号

名称

• IUPAC标准名: 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传统名: 3-(3,4-dichlorophenyl)-1-(3-ethyl-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-2-en-1-one
• 别名: 3-(3,4-dichlorophenyl)-1-(3-ethyl-5,5,8,8-tetramethyl-5,6,7,8-tetrahydronaphthalen-2-yl)prop-2-en-1-one

登记号

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

理论计算性质

• Acid pKa: 16.925322
• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 8.682792
• LogD (pH = 7.4): 8.682792
• Log P: 8.682792
• 摩尔折射率: 121.6584 cm^3
• 极化性: 46.541042 Å^3
• 极化表面积: 17.07 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false