2-[(4E)-6-methoxy-2-(4-pentylphenyl)-4H-chromen-4-ylidene]-1-(4-pentylphenyl)ethan-1-one

• ChemBase编号: 180839
• 分子式: C34H38O3
• 平均质量: 494.66372
• 单一同位素质量: 494.28209508
• SMILES: C\1(=C/C(=O)c2ccc(cc2)CCCCC)/C=C(Oc2c1cc(cc2)OC)c1ccc(cc1)CCCCC
• Canonical SMILES: CCCCCc1ccc(cc1)C(=O)/C=C/1\C=C(Oc2c1cc(OC)cc2)c1ccc(cc1)CCCCC
• InChI: InChI=1S/C34H38O3/c1-4-6-8-10-25-12-16-27(17-13-25)32(35)22-29-23-34(37-33-21-20-30(36-3)24-31(29)33)28-18-14-26(15-19-28)11-9-7-5-2/h12-24H,4-11H2,1-3H3/b29-22+
• InChIKey: FACVADLANFQVMK-QUPMIFSKSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(4E)-6-methoxy-2-(4-pentylphenyl)-4H-chromen-4-ylidene]-1-(4-pentylphenyl)ethan-1-one
• IUPAC传统名: 2-[(4E)-6-methoxy-2-(4-pentylphenyl)chromen-4-ylidene]-1-(4-pentylphenyl)ethanone

登记号

• PubChem SID: 164236749
• PubChem CID: 1747669

理论计算性质

• Acid pKa: 15.72701
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 9.43622
• LogD (pH = 7.4): 9.43622
• Log P: 9.43622
• 摩尔折射率: 155.0204 cm^3
• 极化性: 59.227287 Å^3
• 极化表面积: 35.53 Å^2
• 可自由旋转的化学键: 12
• 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