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

• ChemBase编号: 199374
• 分子式: C25H22O5
• 平均质量: 402.43918
• 单一同位素质量: 402.1467238
• SMILES: C\1(=C\c2c(c(OC)ccc2)OC)/C(=O)c2c(O1)cc(OCc1c(C)cccc1)cc2
• Canonical SMILES: COc1c(cccc1OC)/C=C/1\Oc2c(C1=O)ccc(c2)OCc1ccccc1C
• InChI: InChI=1S/C25H22O5/c1-16-7-4-5-8-18(16)15-29-19-11-12-20-22(14-19)30-23(24(20)26)13-17-9-6-10-21(27-2)25(17)28-3/h4-14H,15H2,1-3H3/b23-13-
• InChIKey: IENRXIMBFYKZIS-QRVIBDJDSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164255284
• PubChem CID: 1755215

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.967155
• LogD (pH = 7.4): 4.967155
• Log P: 4.967155
• 摩尔折射率: 116.0897 cm^3
• 极化性: 44.179035 Å^3
• 极化表面积: 53.99 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