(2Z)-3-oxo-2-[(3,4,5-trimethoxyphenyl)methylidene]-2,3-dihydro-1-benzofuran-6-yl 2,6-dimethoxybenzoate

• ChemBase编号: 201346
• 分子式: C27H24O9
• 平均质量: 492.47406
• 单一同位素质量: 492.14203235
• SMILES: C\1(=C\c2cc(c(c(c2)OC)OC)OC)/C(=O)c2c(O1)cc(OC(=O)c1c(OC)cccc1OC)cc2
• Canonical SMILES: COc1cc(/C=C/2\Oc3c(C2=O)ccc(c3)OC(=O)c2c(OC)cccc2OC)cc(c1OC)OC
• InChI: InChI=1S/C27H24O9/c1-30-18-7-6-8-19(31-2)24(18)27(29)35-16-9-10-17-20(14-16)36-21(25(17)28)11-15-12-22(32-3)26(34-5)23(13-15)33-4/h6-14H,1-5H3/b21-11-
• InChIKey: MRNNPVYPNDYARH-NHDPSOOVSA-N

名称和登记号

名称

• IUPAC标准名: (2Z)-3-oxo-2-[(3,4,5-trimethoxyphenyl)methylidene]-2,3-dihydro-1-benzofuran-6-yl 2,6-dimethoxybenzoate
• IUPAC传统名: (2Z)-3-oxo-2-[(3,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl 2,6-dimethoxybenzoate

登记号

• PubChem SID: 164257256
• PubChem CID: 1759653

理论计算性质

• 质子受体: 8
• 质子供体: 0
• LogD (pH = 5.5): 4.0753536
• LogD (pH = 7.4): 4.0753536
• Log P: 4.0753536
• 摩尔折射率: 131.1652 cm^3
• 极化性: 50.065056 Å^3
• 极化表面积: 98.75 Å^2
• 可自由旋转的化学键: 9
• 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