4-[4-(4-chlorophenyl)phenyl]-2-methylidene-4-oxobutanoic acid

• ChemBase编号: 164146
• 分子式: C17H13ClO3
• 平均质量: 300.73632
• 单一同位素质量: 300.05532196
• SMILES: c1c(ccc(c1)c1ccc(cc1)C(=O)CC(=C)C(=O)O)Cl
• Canonical SMILES: Clc1ccc(cc1)c1ccc(cc1)C(=O)CC(=C)C(=O)O
• InChI: InChI=1S/C17H13ClO3/c1-11(17(20)21)10-16(19)14-4-2-12(3-5-14)13-6-8-15(18)9-7-13/h2-9H,1,10H2,(H,20,21)
• InChIKey: HFQRIKISCRTEMT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(4-chlorophenyl)phenyl]-2-methylidene-4-oxobutanoic acid
• IUPAC传统名: 4-[4-(4-chlorophenyl)phenyl]-2-methylidene-4-oxobutanoic acid
• 别名: 4'-Chloro-α-methylene-γ-oxo-[1,1'-biphenyl]-4-butanoic Acid; 2-[2-(4'-Chloro-biphenyl-4-yl)-2-oxo-ethyl]acrylic Acid

登记号

• CAS号: 58211-82-8
• PubChem SID: 162258281
• PubChem CID: 9839318

理论计算性质

• Acid pKa: 4.2888513
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8233483
• LogD (pH = 7.4): 1.0872515
• Log P: 4.058334
• 摩尔折射率: 81.673 cm^3
• 极化性: 32.659283 Å^3
• 极化表面积: 54.37 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Chloroform; DMF; Methanol
• 外观: White Solid