(2Z)-6-[(4-bromophenyl)methoxy]-2-[(3-methoxyphenyl)methylidene]-2,3-dihydro-1-benzofuran-3-one

• ChemBase编号: 201053
• 分子式: C23H17BrO4
• 平均质量: 437.28268
• 单一同位素质量: 436.03102102
• SMILES: C\1(=C\c2cc(OC)ccc2)/C(=O)c2c(O1)cc(OCc1ccc(Br)cc1)cc2
• Canonical SMILES: COc1cccc(c1)/C=C/1\Oc2c(C1=O)ccc(c2)OCc1ccc(cc1)Br
• InChI: InChI=1S/C23H17BrO4/c1-26-18-4-2-3-16(11-18)12-22-23(25)20-10-9-19(13-21(20)28-22)27-14-15-5-7-17(24)8-6-15/h2-13H,14H2,1H3/b22-12-
• InChIKey: IHRNXPJWAIMQEC-UUYOSTAYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164256963
• PubChem CID: 1758913

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 5.3801575
• LogD (pH = 7.4): 5.3801575
• Log P: 5.3801575
• 摩尔折射率: 112.2081 cm^3
• 极化性: 42.598618 Å^3
• 极化表面积: 44.76 Å^2
• 可自由旋转的化学键: 5
• 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