2-{[(2Z)-2-[(3-methoxyphenyl)methylidene]-3-oxo-2,3-dihydro-1-benzofuran-6-yl]oxy}acetic acid

• ChemBase编号: 119714
• 分子式: C18H14O6
• 平均质量: 326.30016
• 单一同位素质量: 326.07903817
• SMILES: C\1(=C\c2cc(OC)ccc2)/C(=O)c2c(O1)cc(OCC(=O)O)cc2
• Canonical SMILES: COc1cccc(c1)/C=C/1\Oc2c(C1=O)ccc(c2)OCC(=O)O
• InChI: InChI=1S/C18H14O6/c1-22-12-4-2-3-11(7-12)8-16-18(21)14-6-5-13(9-15(14)24-16)23-10-17(19)20/h2-9H,10H2,1H3,(H,19,20)/b16-8-
• InChIKey: BMDBRLWGRLRTNU-PXNMLYILSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(2Z)-2-[(3-methoxyphenyl)methylidene]-3-oxo-2,3-dihydro-1-benzofuran-6-yl]oxy}acetic acid; 2-({2-[(3-methoxyphenyl)methylidene]-3-oxo-2,3-dihydro-1-benzofuran-6-yl}oxy)acetic acid
• IUPAC传统名: {[(2Z)-2-[(3-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy}acetic acid
• 别名: (Z)-2-((2-(3-methoxybenzylidene)-3-oxo-2,3-dihydrobenzofuran-6-yl)oxy)acetic acid

登记号

• PubChem SID: 162107749
• PubChem CID: 1791781

理论计算性质

• Acid pKa: 2.850469
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.23180132
• LogD (pH = 7.4): -1.1249582
• Log P: 2.3649151
• 摩尔折射率: 86.0573 cm^3
• 极化性: 32.6979 Å^3
• 极化表面积: 82.06 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds