1-(4-chloro-2-hydroxyphenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-en-1-one

• ChemBase编号: 83577
• 分子式: C17H13ClO4
• 平均质量: 316.73572
• 单一同位素质量: 316.05023658
• SMILES: O1c2cc(ccc2OCC1)/C=C/C(=O)c1ccc(cc1O)Cl
• Canonical SMILES: Clc1ccc(c(c1)O)C(=O)/C=C/c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C17H13ClO4/c18-12-3-4-13(15(20)10-12)14(19)5-1-11-2-6-16-17(9-11)22-8-7-21-16/h1-6,9-10,20H,7-8H2
• InChIKey: HXPUNVAMLYFSLK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-chloro-2-hydroxyphenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-en-1-one
• IUPAC传统名: 1-(4-chloro-2-hydroxyphenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-en-1-one
• 别名: 1-(4-chloro-2-hydroxyphenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-en-1-one

登记号

• MDL号: MFCD00101644
• PubChem SID: 162070694
• PubChem CID: 5709254

理论计算性质

• Acid pKa: 7.450408
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.3491335
• LogD (pH = 7.4): 4.080344
• Log P: 4.353937
• 摩尔折射率: 84.6201 cm^3
• 极化性: 32.133205 Å^3
• 极化表面积: 55.76 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true