4-[2-(5,6,7,8-テトラヒドロ-5,5-ジメチル-8-オキソ-2-ナフタレニル)エチニル]安息香酸エチルエステル

Benzoic acid, 4-((5,6,7,8-tetrahydro-5,5-dimethyl-8-oxo-2-naphthalenyl)ethynyl)-, ethyl ester

HCID 3025901CAS 166978-49-0

基本情報

標準SMILES
CCOC(=O)c1ccc(C#Cc2ccc3c(c2)C(=O)CCC3(C)C)cc1
InChIKey
HKLPOHJGESDTSC-UHFFFAOYSA-N
分子式
C23H22O3
平均分子量
346.4 g/mol
単同位体質量
346.15689456

名称と識別子

優先名称
Benzoic acid, 4-((5,6,7,8-tetrahydro-5,5-dimethyl-8-oxo-2-naphthalenyl)ethynyl)-, ethyl ester
IUPAC
ethyl 4-[2-(5,5-dimethyl-8-oxo-6,7-dihydronaphthalen-2-yl)ethynyl]benzoate
現地名
4-[2-(5,6,7,8-テトラヒドロ-5,5-ジメチル-8-オキソ-2-ナフタレニル)エチニル]安息香酸エチルエステル
英語名
4-[2-(5,6,7,8-Tetrahydro-5,5-dimethyl-8-oxo-2-naphthalenyl)ethynyl]benzoic Acid Ethyl Ester
分子式
C23H22O3
分子量
346.42

名称と別名

166978-49-04-[2-(5,6,7,8-TETRAHYDRO-5,5-DIMETHYL-8-OXO-2-NAPHTHALENYL)ETHYNYL]BENZOIC ACID ETHYL ESTERBenzoic acid, 4-((5,6,7,8-tetrahydro-5,5-dimethyl-8-oxo-2-naphthalenyl)ethynyl)-, ethyl esterethyl 4-[2-(5,5-dimethyl-8-oxo-6,7-dihydronaphthalen-2-yl)ethynyl]benzoateEthyl 4-((5,6,7,8-tetrahydro-5,5-dimethyl-8-oxo-2-naphthalenyl)ethynyl)benzoateethyl 4-[(5,5-dimethyl-8-oxo-5,6,7,8-tetrahydronaphthalen-2-yl)ethynyl]benzoateEthyl 4-[(5,6,7,8-tetrahydro-5,5-dimethyl-8-oxo-2-naphthalenyl)ethynyl]benzoateBenzoic acid, 4-[2-(5,6,7,8-tetrahydro-5,5-dimethyl-8-oxo-2-naphthalenyl)ethynyl]-, ethyl esterEthyl 4-((5,5-dimethyl-8-oxo-5,6,7,8-tetrahydronaphthalen-2-yl)ethynyl)benzoateethyl 4-((5,6,7,8-tetrahydro-8,8-dimethyl-5-oxonaphth-3-yl)ethynyl]benzoateEthyl 4-[(5,6,7,8-tetrahydro-8,8-dimethyl-5-oxonaphth-3-yl)ethynyl]benzoateHKLPOHJGESDTSC-UHFFFAOYSA-N
名称をさらに表示
4-[2-(5,6,7,8-テトラヒドロ-5,5-ジメチル-8-オキソ-2-ナフタレニル)エチニル]安息香酸エチルエステルEthyl 4-[2-(5,6,7,8-Tetrahydro-5,5-diMethyl-8-oxo-2-naphthalenyl)ethynyl]benzoate
SCHEMBL6236817DTXSID40168214AKOS030240244Benzoic acid,4-[2-(5,6,7,8-tetrahydro-5,5-dimethyl-8-oxo-2-naphthalenyl)ethynyl]-, ethylesterDB-342768ethyl 4- [(5,6,7,8 -tetrahydro-8,8-dimethyl-5-oxonaphth-3-yl)ethynyl]benzoateEthyl 4- [(5,6,7,8-tetrahydro-8,8-dimethyl-5-oxonaphth-3-yl ) ethynyl]benzoateethyl 4-[(5,6,7,8 -tetrahydro-8,8 -dimethyl-5-oxonaphth-3-yl)ethynyl]benzoate

データベース識別子

CAS
166978-49-0
PubChem CID
3025901
DTXSID
DTXSID40168214
Nikkaji
J1.056.046B

物性

構造計算による物性

XLogP
5.1
極性表面積
43.4 Ų
水素結合供与体数
0
水素結合受容体数
3
回転可能結合数
5
重原子数
26

物理化学的性質

融点
147 oC · >147oC (dec.)
溶解性
クロロホルム(微量)、メタノール(微量)
外見
個体
色
ペールブラウンからブラウン

化学的性質

化学的特性Off White Solid

化学と産業

応用分野

使用Intermediate in the production of high affinity retinoic acid receptor (RAR) antagonists.

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