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
基本情報
- CAS
166978-49-0- 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
- 形式電荷
- 0
- 複雑度
- 597
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.
上流・下流製品情報
下流製品
関連反応
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化合物ノート
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