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

• ChemBase编号: 95980
• 分子式: C15H11FO2
• 平均质量: 242.2450432
• 单一同位素质量: 242.07430781
• SMILES: O=C(c1ccccc1O)/C=C/c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)/C=C/C(=O)c1ccccc1O
• InChI: InChI=1S/C15H11FO2/c16-12-8-5-11(6-9-12)7-10-15(18)13-3-1-2-4-14(13)17/h1-10,17H
• InChIKey: BGVXUADKPAJQBF-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD00016446
• PubChem SID: 162082629
• PubChem CID: 5337942

理论计算性质

• Acid pKa: 8.194458
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.3785915
• LogD (pH = 7.4): 4.315306
• Log P: 4.379462
• 摩尔折射率: 69.0743 cm^3
• 极化性: 25.584368 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