(E)-[1-[2-(diethylazaniumyl)ethyl]-2-(4-ethoxy-3-methoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]-(4-methoxy-3-methylphenyl)methanolate
基本情報
- CAS
499116-74-4- 標準SMILES
CCOc1ccc(C2/C(=C(\[O-])c3ccc(OC)c(C)c3)C(=O)C(=O)N2CC[NH+](CC)CC)cc1OC- InChIKey
YWKYWJZKKABBGG-SHHOIMCASA-N- 分子式
- C28H36N2O6
- 平均分子量
- 496.6 g/mol
- 単同位体質量
- 496.25733687
名称と識別子
- 優先名称
- (E)-[1-[2-(diethylazaniumyl)ethyl]-2-(4-ethoxy-3-methoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]-(4-methoxy-3-methylphenyl)methanolate
- IUPAC
- (E)-[1-[2-(diethylazaniumyl)ethyl]-2-(4-ethoxy-3-methoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]-(4-methoxy-3-methylphenyl)methanolate
- 英語名
- 1-[2-(diethylamino)ethyl]-5-(4-ethoxy-3-methoxyphenyl)-3-hydroxy-4-(4-methoxy-3-methylbenzoyl)-1,5-dihydro-2H-pyrrol-2-one
- 分子式
- C28H36N2O6
- 分子量
- 496.6
名称と別名
(E)-[1-[2-(diethylazaniumyl)ethyl]-2-(4-ethoxy-3-methoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]-(4-methoxy-3-methylphenyl)methanolateMFCD18244845STK565678AKOS005490920(4E)-1-[2-(Diethylamino)ethyl]-5-(4-ethoxy-3-methoxyphenyl)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]pyrrolidine-2,3-dione499116-74-4ZINC000008986188ZINC000008986199CCN(CC)CCN1C(C(=C(C2=CC(=C(C=C2)OC)C)O)C(=O)C1=O)C3=CC(=C(C=C3)OCC)OCCCOc1ccc(cc1OC)C1C(=C(c2ccc(c(c2)C)OC)(O))C(=O)C(=O)N1CC(NH+)(CC)CC(4E)1(2(diethylamino)ethyl)5(4ethoxy3methoxyphenyl)4(hydroxy(4methoxy3methylphenyl)methylidene)pyrrolidine23dione(4E)1(2DIETHYLAMINOETHYL)5(4ETHOXY3METHOXYPHENYL)4(HYDROXY(4METHOXY3METHYLPHENYL)METHYLIDENE)PYRROLIDINE23DIONE
名称をさらに表示
1-[2-(diethylamino)ethyl]-5-(4-ethoxy-3-methoxyphenyl)-3-hydroxy-4-(4-methoxy-3-methylbenzoyl)-1,5-dihydro-2H-pyrrol-2-one2H-Pyrrol-2-one, 1-[2-(diethylamino)ethyl]-5-(4-ethoxy-3-methoxyphenyl)-1,5-dihydro-3-hydroxy-4-(4-methoxy-3-methylbenzoyl)-
(E)(1(2(diethylammonio)ethyl)2(4ethoxy3methoxyphenyl)45dioxopyrrolidin3ylidene)(4methoxy3methylphenyl)methanolate(E)(1(2(DIETHYLAZANIUMYL)ETHYL)2(4ETHOXY3METHOXYPHENYL)45DIOXOPYRROLIDIN3YLIDENE)(4METHOXY3METHYLPHENYL)METHANOLATE1(2(DIETHYLAMINO)ETHYL)5(4ETHOXY3METHOXYPHENYL)3HYDROXY4(4METHOXY3METHYLBENZOYL)15DIHYDRO2HPYRROL2ONE
データベース識別子
- CAS
499116-74-4- PubChem CID
- 6088489
- EC Number
- 134-613-0
物性
構造計算による物性
- XLogP
- 4.5
- 極性表面積
- 92.6 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
- 11
- 重原子数
- 36
- 形式電荷
- 0
- 複雑度
- 782
安全と法規制
安全情報は参考情報です。供給元の安全データシート（SDS）、適用法令、専門家による評価に代わるものではありません。
GHS分類
GHS Classification
Warning
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P264, P270, P301+P317, P330, and P501 (click each P-code to see the statement)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
危険有害性情報
Hazard Classes and CategoriesAcute Tox. 4 (100%)
関連反応
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