1-(2,4-dimethylphenyl)-3-phenylprop-2-en-1-one

• ChemBase编号: 78660
• 分子式: C17H16O
• 平均质量: 236.30834
• 单一同位素质量: 236.12011513
• SMILES: O=C(c1c(cc(cc1)C)C)/C=C/c1ccccc1
• Canonical SMILES: Cc1ccc(c(c1)C)C(=O)/C=C/c1ccccc1
• InChI: InChI=1S/C17H16O/c1-13-8-10-16(14(2)12-13)17(18)11-9-15-6-4-3-5-7-15/h3-12H,1-2H3
• InChIKey: UYTPHSQRUDNHPA-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD00094271
• PubChem SID: 162043423
• PubChem CID: 5708421

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 4.917168
• LogD (pH = 7.4): 4.917168
• Log P: 4.917168
• 摩尔折射率: 76.9594 cm^3
• 极化性: 28.933304 Å^3
• 极化表面积: 17.07 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 17.15501