{4-[3-[2-(4-Chloro-phenyl)-ethoxy]-5-(4-hydroxymethyl-phenylethynyl)-phenylsulfanyl]-2-methylphenoxy}-acetic acid ethyl ester

HCID 67024299

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

関連反応

86 件

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