1-(2-hydroxy-4-methoxyphenyl)-3-(4-methoxyphenyl)prop-2-en-1-one

• ChemBase编号: 83277
• 分子式: C17H16O4
• 平均质量: 284.30654
• 单一同位素质量: 284.10485899
• SMILES: O=C(c1c(cc(cc1)OC)O)/C=C/c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)/C=C/C(=O)c1ccc(cc1O)OC
• InChI: InChI=1S/C17H16O4/c1-20-13-6-3-12(4-7-13)5-10-16(18)15-9-8-14(21-2)11-17(15)19/h3-11,19H,1-2H3
• InChIKey: OAAPAFSEMHJNTF-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD00098911
• PubChem SID: 162070396
• PubChem CID: 5357488

理论计算性质

• Acid pKa: 8.104905
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.9203484
• LogD (pH = 7.4): 3.8438723
• Log P: 3.9214175
• 摩尔折射率: 81.7843 cm^3
• 极化性: 30.967558 Å^3
• 极化表面积: 55.76 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true