基本情報
- 標準SMILES
CCOC(=O)COc1ccc(Sc2cc(C#Cc3ccc(CO)cc3)cc(OCCc3ccc(Cl)cc3)c2)cc1C- InChIKey
MKDFVYXVVVUGIF-UHFFFAOYSA-N- 分子式
- C34H31ClO5S
- 平均分子量
- 587.1 g/mol
名称と識別子
- 優先名称
- {4-[3-[2-(4-Chloro-phenyl)-ethoxy]-5-(4-hydroxymethyl-phenylethynyl)-phenylsulfanyl]-2-methylphenoxy}-acetic acid ethyl ester
- IUPAC
- ethyl 2-[4-[3-[2-(4-chlorophenyl)ethoxy]-5-[2-[4-(hydroxymethyl)phenyl]ethynyl]phenyl]sulfanyl-2-methylphenoxy]acetate
名称と別名
SCHEMBL1417196MKDFVYXVVVUGIF-UHFFFAOYSA-N{4-[3-[2-(4-Chloro-phenyl)-ethoxy]-5-(4-hydroxymethyl-phenylethynyl)-phenyl-sulfanyl]-2-methyl-phenoxy}-acetic acid ethyl ester{4-[3-[2-(4-Chloro-phenyl)-ethoxy]-5-(4-hydroxymethyl-phenylethynyl)-phenylsulfanyl]-2-methyl-phenoxy}-acetic acid ethyl ester{4-[3-[2-(4-Chloro-phenyl)-ethoxy]-5-(4-hydroxymethyl-phenylethynyl)-phenylsulfanyl]-2-methylphenoxy}-acetic acid ethyl ester{4-[3-[2-(4-Chloro-phenyl)-ethoxy]-5-(4-hydroxymethyl-phenylethynyl)phenylsulfanyl]-2-methyl-phenoxy}-acetic Acid Ethyl Ester{4-[3-[2-(4-Chloro-phenyl)ethoxy]-5-(4-hydroxymethyl-phenylethynyl)-phenylsulfanyl]-2-methyl-phenoxy}-acetic acid ethyl ester{4-[3-[2-(4-Chlorophenyl)-ethoxy]-5-(4-hydroxymethyl-phenylethynyl)-phenylsulfanyl]-2-methyl-phenoxy}-acetic acid ethyl ester
データベース識別子
- PubChem CID
- 67024299
物性
構造計算による物性
- XLogP
- 8.3
- 極性表面積
- 90.3 Ų
- 水素結合供与体数
- 1
- 水素結合受容体数
- 6
- 回転可能結合数
- 14
- 重原子数
- 41
- 形式電荷
- 0
- 複雑度
- 841
関連反応
86 件
化合物ノート
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