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

• ChemBase编号: 95251
• 分子式: C18H17FO4
• 平均质量: 316.3235832
• 单一同位素质量: 316.11108724
• SMILES: O=C(c1ccc(cc1)F)/C=C/c1cc(c(c(c1)OC)OC)OC
• Canonical SMILES: COc1cc(/C=C/C(=O)c2ccc(cc2)F)cc(c1OC)OC
• InChI: InChI=1S/C18H17FO4/c1-21-16-10-12(11-17(22-2)18(16)23-3)4-9-15(20)13-5-7-14(19)8-6-13/h4-11H,1-3H3
• InChIKey: WXPAWDMWSJYTRJ-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD00115237
• PubChem SID: 162081901
• PubChem CID: 5346086

理论计算性质

• Acid pKa: 16.85594
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.5600135
• LogD (pH = 7.4): 3.5600135
• Log P: 3.5600135
• 摩尔折射率: 86.483 cm^3
• 极化性: 32.555023 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