1-(2-hydroxyphenyl)-3-(4-methylphenyl)prop-2-en-1-one

• ChemBase编号: 83782
• 分子式: C16H14O2
• 平均质量: 238.28116
• 单一同位素质量: 238.09937969
• SMILES: O=C(c1ccccc1O)/C=C/c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)/C=C/C(=O)c1ccccc1O
• InChI: InChI=1S/C16H14O2/c1-12-6-8-13(9-7-12)10-11-16(18)14-4-2-3-5-15(14)17/h2-11,17H,1H3
• InChIKey: OOEWKJHFFYCQBM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-hydroxyphenyl)-3-(4-methylphenyl)prop-2-en-1-one
• IUPAC传统名: 1-(2-hydroxyphenyl)-3-(4-methylphenyl)prop-2-en-1-one
• 别名: 1-(2-hydroxyphenyl)-3-(4-methylphenyl)prop-2-en-1-one

登记号

• MDL号: MFCD00180049
• PubChem SID: 162070899
• PubChem CID: 5376916

理论计算性质

• Acid pKa: 8.194458
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.749311
• LogD (pH = 7.4): 4.6860256
• Log P: 4.750181
• 摩尔折射率: 73.8991 cm^3
• 极化性: 27.7239 Å^3
• 极化表面积: 37.3 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true