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

• ChemBase编号: 84865
• 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/c1c(cccc1)OC
• Canonical SMILES: COc1ccc(c(c1)O)C(=O)/C=C/c1ccccc1OC
• InChI: InChI=1S/C17H16O4/c1-20-13-8-9-14(16(19)11-13)15(18)10-7-12-5-3-4-6-17(12)21-2/h3-11,19H,1-2H3
• InChIKey: YSOOAJSZRVJKCW-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD00205555
• PubChem SID: 162071981
• PubChem CID: 5712117

理论计算性质

• Acid pKa: 8.104518
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.9203475
• LogD (pH = 7.4): 3.8438091
• Log P: 3.9214175
• 摩尔折射率: 81.7843 cm^3
• 极化性: 30.969835 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

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds