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

• ChemBase编号: 213375
• 分子式: C26H19ClO4
• 平均质量: 430.87966
• 单一同位素质量: 430.09718677
• SMILES: C\1(=C\C2=Cc3c(OC2C)cccc3)/C(=O)c2c(O1)cc(OCc1cc(Cl)ccc1)cc2
• Canonical SMILES: Clc1cccc(c1)COc1ccc2c(c1)O/C(=C\C1=Cc3ccccc3OC1C)/C2=O
• InChI: InChI=1S/C26H19ClO4/c1-16-19(12-18-6-2-3-8-23(18)30-16)13-25-26(28)22-10-9-21(14-24(22)31-25)29-15-17-5-4-7-20(27)11-17/h2-14,16H,15H2,1H3/b25-13-
• InChIKey: KOEWWJHCGXOYSZ-MXAYSNPKSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164269285
• PubChem CID: 6532973

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 5.6404076
• LogD (pH = 7.4): 5.6404076
• Log P: 5.6404076
• 摩尔折射率: 121.9229 cm^3
• 极化性: 46.312943 Å^3
• 极化表面积: 44.76 Å^2
• 可自由旋转的化学键: 4
• 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