(2Z)-2-[(3,4-dimethoxyphenyl)methylidene]-3-oxo-2,3-dihydro-1-benzofuran-6-yl 4-fluorobenzoate

• ChemBase编号: 202083
• 分子式: C24H17FO6
• 平均质量: 420.3865832
• 单一同位素质量: 420.10091648
• SMILES: C\1(=C\c2cc(c(cc2)OC)OC)/C(=O)c2c(O1)cc(OC(=O)c1ccc(cc1)F)cc2
• Canonical SMILES: COc1cc(ccc1OC)/C=C/1\Oc2c(C1=O)ccc(c2)OC(=O)c1ccc(cc1)F
• InChI: InChI=1S/C24H17FO6/c1-28-19-10-3-14(11-21(19)29-2)12-22-23(26)18-9-8-17(13-20(18)31-22)30-24(27)15-4-6-16(25)7-5-15/h3-13H,1-2H3/b22-12-
• InChIKey: OSTJZRGLHCUKBQ-UUYOSTAYSA-N

名称和登记号

名称

• IUPAC标准名: (2Z)-2-[(3,4-dimethoxyphenyl)methylidene]-3-oxo-2,3-dihydro-1-benzofuran-6-yl 4-fluorobenzoate
• IUPAC传统名: (2Z)-2-[(3,4-dimethoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl 4-fluorobenzoate

登记号

• PubChem SID: 164257993
• PubChem CID: 1763058

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.691069
• LogD (pH = 7.4): 4.691069
• Log P: 4.691069
• 摩尔折射率: 111.992 cm^3
• 极化性: 42.1509 Å^3
• 极化表面积: 71.06 Å^2
• 可自由旋转的化学键: 6
• 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