3-[3,5-bis(trifluoromethyl)phenyl]-1-(3,4-dimethoxyphenyl)prop-2-en-1-one

• ChemBase编号: 96366
• 分子式: C19H14F6O3
• 平均质量: 404.3030792
• 单一同位素质量: 404.08471363
• SMILES: O=C(c1ccc(c(c1)OC)OC)/C=C/c1cc(cc(c1)C(F)(F)F)C(F)(F)F
• Canonical SMILES: COc1cc(ccc1OC)C(=O)/C=C/c1cc(cc(c1)C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C19H14F6O3/c1-27-16-6-4-12(9-17(16)28-2)15(26)5-3-11-7-13(18(20,21)22)10-14(8-11)19(23,24)25/h3-10H,1-2H3
• InChIKey: MRYLNCSGCDJNSY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3,5-bis(trifluoromethyl)phenyl]-1-(3,4-dimethoxyphenyl)prop-2-en-1-one
• IUPAC传统名: 3-[3,5-bis(trifluoromethyl)phenyl]-1-(3,4-dimethoxyphenyl)prop-2-en-1-one
• 别名: 1-(3,4-dimethoxyphenyl)-3-[3,5-di(trifluoromethyl)phenyl]prop-2-en-1-one

登记号

• MDL号: MFCD00105127
• PubChem SID: 162083015
• PubChem CID: 5709442

理论计算性质

• Acid pKa: 16.683563
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 5.33068
• LogD (pH = 7.4): 5.33068
• Log P: 5.33068
• 摩尔折射率: 91.7508 cm^3
• 极化性: 32.768238 Å^3
• 极化表面积: 35.53 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false