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

• ChemBase编号: 84866
• 分子式: C18H18O5
• 平均质量: 314.33252
• 单一同位素质量: 314.11542368
• SMILES: O=C(c1c(cc(cc1)OC)O)/C=C/c1cc(c(cc1)OC)OC
• Canonical SMILES: COc1ccc(c(c1)O)C(=O)/C=C/c1ccc(c(c1)OC)OC
• InChI: InChI=1S/C18H18O5/c1-21-13-6-7-14(16(20)11-13)15(19)8-4-12-5-9-17(22-2)18(10-12)23-3/h4-11,20H,1-3H3
• InChIKey: SKTAHPCCLORHHM-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD00205556
• PubChem SID: 162071982
• PubChem CID: 5373273

理论计算性质

• Acid pKa: 8.104887
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.762677
• LogD (pH = 7.4): 3.6861982
• Log P: 3.7637463
• 摩尔折射率: 88.2475 cm^3
• 极化性: 33.491825 Å^3
• 极化表面积: 64.99 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: Irritant

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds