2-{3,5-dichloro-4-[4-hydroxy-3-(propan-2-yl)phenoxy]phenyl}acetic acid

• ChemBase编号: 2874
• 分子式: C17H16Cl2O4
• 平均质量: 355.21254
• 单一同位素质量: 354.04256435
• SMILES: OC(=O)Cc1cc(c(Oc2ccc(O)c(c2)C(C)C)c(c1)Cl)Cl
• Canonical SMILES: OC(=O)Cc1cc(Cl)c(c(c1)Cl)Oc1ccc(c(c1)C(C)C)O
• InChI: InChI=1S/C17H16Cl2O4/c1-9(2)12-8-11(3-4-15(12)20)23-17-13(18)5-10(6-14(17)19)7-16(21)22/h3-6,8-9,20H,7H2,1-2H3,(H,21,22)
• InChIKey: OZYQIQVPUZANTM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3,5-dichloro-4-[4-hydroxy-3-(propan-2-yl)phenoxy]phenyl}acetic acid
• IUPAC传统名: [3,5-dichloro-4-(4-hydroxy-3-isopropylphenoxy)phenyl]acetic acid
• 别名: 3,5-Dichloro-4-[(4-Hydroxy-3-Isopropylphenoxy)Phenylacetic Acid

登记号

• PubChem SID: 46506815; 160966321
• PubChem CID: 9863447

理论计算性质

JChem

• Acid pKa: 3.269508
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.0490532
• LogD (pH = 7.4): 1.827679
• Log P: 5.2608147
• 摩尔折射率: 89.3877 cm^3
• 极化性: 34.74214 Å^3
• 极化表面积: 66.76 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

ALOGPS 2.1

• Log P: 4.88
• LOG S: -5.05
• 溶解度: 3.19e-03 g/l

详细说明

DrugBank - DB03176

Drug information: experimental