(2Z)-2-[(4-hydroxyphenyl)methylidene]-6-methoxy-2,3-dihydro-1-benzofuran-3-one

• ChemBase编号: 223011
• 分子式: C16H12O4
• 平均质量: 268.26408
• 单一同位素质量: 268.07355886
• SMILES: C\1(=C\c2ccc(cc2)O)/C(=O)c2c(O1)cc(cc2)OC
• Canonical SMILES: COc1ccc2c(c1)O/C(=C\c1ccc(cc1)O)/C2=O
• InChI: InChI=1S/C16H12O4/c1-19-12-6-7-13-14(9-12)20-15(16(13)18)8-10-2-4-11(17)5-3-10/h2-9,17H,1H3/b15-8-
• InChIKey: MFVPNDADRDUDMC-NVNXTCNLSA-N

名称和登记号

名称

• IUPAC标准名: (2Z)-2-[(4-hydroxyphenyl)methylidene]-6-methoxy-2,3-dihydro-1-benzofuran-3-one
• IUPAC传统名: (2Z)-2-[(4-hydroxyphenyl)methylidene]-6-methoxy-1-benzofuran-3-one

登记号

• PubChem SID: 164278921
• PubChem CID: 642381

理论计算性质

• Acid pKa: 8.82077
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7408316
• LogD (pH = 7.4): 2.7249606
• Log P: 2.7410378
• 摩尔折射率: 75.4904 cm^3
• 极化性: 28.390656 Å^3
• 极化表面积: 55.76 Å^2
• 可自由旋转的化学键: 2
• 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