methyl 4-{[(2Z)-6-[(2-methylprop-2-en-1-yl)oxy]-3-oxo-2,3-dihydro-1-benzofuran-2-ylidene]methyl}benzoate

• ChemBase编号: 200835
• 分子式: C21H18O5
• 平均质量: 350.36462
• 单一同位素质量: 350.11542368
• SMILES: C\1(=C\c2ccc(C(=O)OC)cc2)/C(=O)c2c(O1)cc(OCC(=C)C)cc2
• Canonical SMILES: COC(=O)c1ccc(cc1)/C=C/1\Oc2c(C1=O)ccc(c2)OCC(=C)C
• InChI: InChI=1S/C21H18O5/c1-13(2)12-25-16-8-9-17-18(11-16)26-19(20(17)22)10-14-4-6-15(7-5-14)21(23)24-3/h4-11H,1,12H2,2-3H3/b19-10-
• InChIKey: RFZNMWOKGHKYCQ-GRSHGNNSSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-{[(2Z)-6-[(2-methylprop-2-en-1-yl)oxy]-3-oxo-2,3-dihydro-1-benzofuran-2-ylidene]methyl}benzoate
• IUPAC传统名: methyl 4-{[(2Z)-6-[(2-methylprop-2-en-1-yl)oxy]-3-oxo-1-benzofuran-2-ylidene]methyl}benzoate

登记号

• PubChem SID: 164256745
• PubChem CID: 1805723

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.0226912
• LogD (pH = 7.4): 4.0226912
• Log P: 4.0226912
• 摩尔折射率: 98.9795 cm^3
• 极化性: 37.48895 Å^3
• 极化表面积: 61.83 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