3-(2-chlorophenyl)-1-(2,4-dimethylphenyl)prop-2-en-1-one

• ChemBase编号: 84118
• 分子式: C17H15ClO
• 平均质量: 270.7534
• 单一同位素质量: 270.08114278
• SMILES: O=C(c1c(cc(cc1)C)C)/C=C/c1c(cccc1)Cl
• Canonical SMILES: Cc1ccc(c(c1)C)C(=O)/C=C/c1ccccc1Cl
• InChI: InChI=1S/C17H15ClO/c1-12-7-9-15(13(2)11-12)17(19)10-8-14-5-3-4-6-16(14)18/h3-11H,1-2H3
• InChIKey: AYALQLDHRWSCRD-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD00018311
• PubChem SID: 162071234
• PubChem CID: 5709470

理论计算性质

• Acid pKa: 16.601198
• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 5.5212126
• LogD (pH = 7.4): 5.5212126
• Log P: 5.5212126
• 摩尔折射率: 81.7642 cm^3
• 极化性: 30.740509 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: false