2-(benzyloxy)-5-[(E)-2-[2,5-bis(benzyloxy)phenyl]ethenyl]benzoic acid

• ChemBase编号: 161854
• 分子式: C36H30O5
• 平均质量: 542.6204
• 单一同位素质量: 542.20932406
• SMILES: c1cc(cc(c1OCc1ccccc1)/C=C/c1ccc(c(c1)C(=O)O)OCc1ccccc1)OCc1ccccc1
• Canonical SMILES: OC(=O)c1cc(/C=C/c2cc(OCc3ccccc3)ccc2OCc2ccccc2)ccc1OCc1ccccc1
• InChI: InChI=1S/C36H30O5/c37-36(38)33-22-27(17-20-35(33)41-26-30-14-8-3-9-15-30)16-18-31-23-32(39-24-28-10-4-1-5-11-28)19-21-34(31)40-25-29-12-6-2-7-13-29/h1-23H,24-26H2,(H,37,38)/b18-16+
• InChIKey: ZWCDVZXJPYEJDC-FBMGVBCBSA-N

名称和登记号

名称

• IUPAC标准名: 2-(benzyloxy)-5-[(E)-2-[2,5-bis(benzyloxy)phenyl]ethenyl]benzoic acid
• IUPAC传统名: 2-(benzyloxy)-5-[(E)-2-[2,5-bis(benzyloxy)phenyl]ethenyl]benzoic acid
• 别名: (E)-5-[2-[2,5-bis(Phenylmethoxy)phenyl]ethenyl]-2-(phenylmethoxy)-benzoic Acid; (E)-5-[2-(Beznyloxy)2-[2,5-bis(benzyloxy)phenyl]ethenyl]-benzoic Acid

登记号

• CAS号: 150258-61-0
• PubChem SID: 162255989
• PubChem CID: 10459986

理论计算性质

• Acid pKa: 3.6409547
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 6.8152413
• LogD (pH = 7.4): 5.3427696
• Log P: 8.671075
• 摩尔折射率: 161.9964 cm^3
• 极化性: 62.195152 Å^3
• 极化表面积: 64.99 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: Chloroform; Methanol; THF
• 外观: White Solid