(2Z)-6-[(4-methoxyphenyl)methoxy]-2-[(2-methyl-2H-chromen-3-yl)methylidene]-2,3-dihydro-1-benzofuran-3-one

• ChemBase编号: 209636
• 分子式: C27H22O5
• 平均质量: 426.46058
• 单一同位素质量: 426.1467238
• SMILES: C\1(=C\C2=Cc3c(OC2C)cccc3)/C(=O)c2c(O1)cc(OCc1ccc(cc1)OC)cc2
• Canonical SMILES: COc1ccc(cc1)COc1ccc2c(c1)O/C(=C\C1=Cc3ccccc3OC1C)/C2=O
• InChI: InChI=1S/C27H22O5/c1-17-20(13-19-5-3-4-6-24(19)31-17)14-26-27(28)23-12-11-22(15-25(23)32-26)30-16-18-7-9-21(29-2)10-8-18/h3-15,17H,16H2,1-2H3/b26-14-
• InChIKey: HXUSHXYODUVSHP-WGARJPEWSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164265546
• PubChem CID: 16402877

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.8786917
• LogD (pH = 7.4): 4.8786917
• Log P: 4.8786917
• 摩尔折射率: 123.5813 cm^3
• 极化性: 46.971203 Å^3
• 极化表面积: 53.99 Å^2
• 可自由旋转的化学键: 5
• 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