ethyl 2-{4-[3-(4-chlorophenyl)prop-2-enoyl]phenoxy}acetate

• ChemBase编号: 85144
• 分子式: C19H17ClO4
• 平均质量: 344.78888
• 单一同位素质量: 344.0815367
• SMILES: O=C(COc1ccc(cc1)C(=O)/C=C/c1ccc(cc1)Cl)OCC
• Canonical SMILES: CCOC(=O)COc1ccc(cc1)C(=O)/C=C/c1ccc(cc1)Cl
• InChI: InChI=1S/C19H17ClO4/c1-2-23-19(22)13-24-17-10-6-15(7-11-17)18(21)12-5-14-3-8-16(20)9-4-14/h3-12H,2,13H2,1H3
• InChIKey: GSUYLOKWDMGKHI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-{4-[3-(4-chlorophenyl)prop-2-enoyl]phenoxy}acetate
• IUPAC传统名: ethyl 2-{4-[3-(4-chlorophenyl)prop-2-enoyl]phenoxy}acetate
• 别名: ethyl 2-{4-[3-(4-chlorophenyl)acryloyl]phenoxy}acetate

登记号

• MDL号: MFCD00831934
• PubChem SID: 162072260
• PubChem CID: 5712199

理论计算性质

• Acid pKa: 17.019716
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.3173842
• LogD (pH = 7.4): 4.3173842
• Log P: 4.3173842
• 摩尔折射率: 93.7473 cm^3
• 极化性: 36.003944 Å^3
• 极化表面积: 52.6 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true