3-chloro-4-[2-(3-chloro-4-fluorophenyl)hydrazin-1-ylidene]-2-(4-methoxyphenoxy)but-2-enoic acid

• ChemBase编号: 95349
• 分子式: C17H13Cl2FN2O4
• 平均质量: 399.2005232
• 单一同位素质量: 398.02364049
• SMILES: O(c1ccc(cc1)OC)/C(=C(/C=N/Nc1ccc(c(c1)Cl)F)\Cl)/C(=O)O
• Canonical SMILES: COc1ccc(cc1)O/C(=C(/C=N/Nc1ccc(c(c1)Cl)F)\Cl)/C(=O)O
• InChI: InChI=1S/C17H13Cl2FN2O4/c1-25-11-3-5-12(6-4-11)26-16(17(23)24)14(19)9-21-22-10-2-7-15(20)13(18)8-10/h2-9,22H,1H3,(H,23,24)
• InChIKey: PEDTXOITXZVMDG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-4-[2-(3-chloro-4-fluorophenyl)hydrazin-1-ylidene]-2-(4-methoxyphenoxy)but-2-enoic acid
• IUPAC传统名: 3-chloro-4-[2-(3-chloro-4-fluorophenyl)hydrazin-1-ylidene]-2-(4-methoxyphenoxy)but-2-enoic acid
• 别名: 3-chloro-4-[2-(3-chloro-4-fluorophenyl)hydrazono]-2-(4-methoxyphenoxy)but-2-enoic acid

登记号

• MDL号: MFCD09998093
• PubChem SID: 162081999
• PubChem CID: 44717429

理论计算性质

• Acid pKa: 3.1531093
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.8299243
• LogD (pH = 7.4): 0.7206388
• Log P: 3.8999908
• 摩尔折射率: 97.9223 cm^3
• 极化性: 36.20852 Å^3
• 极化表面积: 80.15 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true