1-(2,4-dimethylphenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one

• ChemBase编号: 78678
• 分子式: C20H22O4
• 平均质量: 326.38628
• 单一同位素质量: 326.15180918
• SMILES: O=C(c1c(cc(cc1)C)C)/C=C/c1cc(c(c(c1)OC)OC)OC
• Canonical SMILES: COc1cc(/C=C/C(=O)c2ccc(cc2C)C)cc(c1OC)OC
• InChI: InChI=1S/C20H22O4/c1-13-6-8-16(14(2)10-13)17(21)9-7-15-11-18(22-3)20(24-5)19(12-15)23-4/h6-12H,1-5H3
• InChIKey: MLBHSSJSUDATFI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,4-dimethylphenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
• IUPAC传统名: 1-(2,4-dimethylphenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
• 别名: 1-(2,4-dimethylphenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one

登记号

• MDL号: MFCD00115240
• PubChem SID: 162043441
• PubChem CID: 5708430

理论计算性质

• Acid pKa: 17.051817
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.4441543
• LogD (pH = 7.4): 4.4441543
• Log P: 4.4441543
• 摩尔折射率: 96.349 cm^3
• 极化性: 36.414368 Å^3
• 极化表面积: 44.76 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true