1-(2-hydroxy-4-methylphenyl)-3-phenylprop-2-en-1-one

• ChemBase编号: 81844
• 分子式: C16H14O2
• 平均质量: 238.28116
• 单一同位素质量: 238.09937969
• SMILES: O=C(c1c(cc(cc1)C)O)/C=C/c1ccccc1
• Canonical SMILES: Cc1ccc(c(c1)O)C(=O)/C=C/c1ccccc1
• InChI: InChI=1S/C16H14O2/c1-12-7-9-14(16(18)11-12)15(17)10-8-13-5-3-2-4-6-13/h2-11,18H,1H3
• InChIKey: MUGOFUACMPDNFK-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD00208275
• PubChem SID: 162068963
• PubChem CID: 5708870

理论计算性质

• Acid pKa: 8.294853
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.7494903
• LogD (pH = 7.4): 4.6984954
• Log P: 4.750181
• 摩尔折射率: 73.8991 cm^3
• 极化性: 27.724457 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