3-{5-[3,5-bis(trifluoromethyl)phenyl]furan-2-yl}-1-(3,4-dichlorophenyl)prop-2-en-1-one

• ChemBase编号: 95546
• 分子式: C21H10Cl2F6O2
• 平均质量: 479.1993192
• 单一同位素质量: 477.99620424
• SMILES: o1c(ccc1/C=C/C(=O)c1ccc(c(c1)Cl)Cl)c1cc(cc(c1)C(F)(F)F)C(F)(F)F
• Canonical SMILES: O=C(c1ccc(c(c1)Cl)Cl)/C=C/c1ccc(o1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C21H10Cl2F6O2/c22-16-4-1-11(9-17(16)23)18(30)5-2-15-3-6-19(31-15)12-7-13(20(24,25)26)10-14(8-12)21(27,28)29/h1-10H
• InChIKey: YRGMJEIRNURQHA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{5-[3,5-bis(trifluoromethyl)phenyl]furan-2-yl}-1-(3,4-dichlorophenyl)prop-2-en-1-one
• IUPAC传统名: 3-{5-[3,5-bis(trifluoromethyl)phenyl]furan-2-yl}-1-(3,4-dichlorophenyl)prop-2-en-1-one
• 别名: 1-(3,4-dichlorophenyl)-3-{5-[3,5-di(trifluoromethyl)phenyl]-2-furyl}prop-2-en-1-one

登记号

• MDL号: MFCD00119455
• PubChem SID: 162082195
• PubChem CID: 5709134

理论计算性质

• Acid pKa: 14.940324
• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 7.4815845
• LogD (pH = 7.4): 7.4815845
• Log P: 7.4815845
• 摩尔折射率: 105.8386 cm^3
• 极化性: 39.27475 Å^3
• 极化表面积: 30.21 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false