(2Z)-2-[(2-methyl-2H-chromen-3-yl)methylidene]-3-oxo-2,3-dihydro-1-benzofuran-6-yl 3,4,5-trimethoxybenzoate

• ChemBase编号: 209052
• 分子式: C29H24O8
• 平均质量: 500.49606
• 单一同位素质量: 500.14711773
• SMILES: C\1(=C\C2=Cc3c(OC2C)cccc3)/C(=O)c2c(O1)cc(OC(=O)c1cc(c(c(c1)OC)OC)OC)cc2
• Canonical SMILES: COc1cc(cc(c1OC)OC)C(=O)Oc1ccc2c(c1)O/C(=C\C1=Cc3ccccc3OC1C)/C2=O
• InChI: InChI=1S/C29H24O8/c1-16-18(11-17-7-5-6-8-22(17)35-16)12-24-27(30)21-10-9-20(15-23(21)37-24)36-29(31)19-13-25(32-2)28(34-4)26(14-19)33-3/h5-16H,1-4H3/b24-12-
• InChIKey: NIMMMPORSDGCMR-MSXFZWOLSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164264962
• PubChem CID: 16402575

理论计算性质

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 4.6579823
• LogD (pH = 7.4): 4.6579823
• Log P: 4.6579823
• 摩尔折射率: 137.2348 cm^3
• 极化性: 52.07108 Å^3
• 极化表面积: 89.52 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds