Chem
J-GLOBAL ID:200907027285469320   Nikkaji number:J1.538.920F

4-(5-Methoxy-5-oxo-1-pentynyl)benzoic acid 2-nitro-4-[3-(trifluoromethyl)-3H-diazirine-3-yl]phenyl ester

4-(5-メトキシ-5-オキソ-1-ペンチニル)安息香酸2-ニトロ-4-[3-(トリフルオロメチル)-3H-ジアジリン-3-イル]フェニル
Substance type:
Substance type
Substance type classified into 3 categories.
Decided structure: Substances with a clear structure
Undicided Structure: Substances with unknown or undetermined structure
Mixtures: Mixtures, racemic compounds, or compounds with relative structural arrangements
Decided structure
Molecular formula: C21H14F3N2[N+]O5[O-]
Molecular formula furigana: C21-H14-F3-N3-O6
Molecular weight: 461.353
InChI: InChI=1S/C21H14F3N3O6/c1-32-18(28)5-3-2-4-13-6-8-14(9-7-13)19(29)33-17-11-10-15(12-16(17)27(30)31)20(25-26-20)21(22,23)24/h6-12H,3,5H2,1H3
InChI key: XCBVGMDMZTWMJP-UHFFFAOYSA-N
SMILES: COC(=O)CCC#Cc1ccc(cc1)C(=O)Oc1ccc(cc1[N+](=O)[O-])C1(N=N1)C(F)(F)F
Systematic name  (3):
  • 4-(5-メトキシ-5-オキソ-1-ペンチニル)安息香酸2-ニトロ-4-[3-(トリフルオロメチル)-3H-ジアジリン-3-イル]フェニル
  • 2-ニトロ-4-[3-(トリフルオロメチル)-3H-ジアジリン-3-イル]フェニル 4-(5-メトキシ-5-オキソペンタ-1-イン-1-イル)ベンゾアート
  • 2-nitro-4-[3-(trifluoromethyl)-3H-diazirin-3-yl]phenyl 4-(5-methoxy-5-oxopent-1-yn-1-yl)benzoate
Other name (1):
  • 4-(5-Methoxy-5-oxo-1-pentynyl)benzoic acid 2-nitro-4-[3-(trifluoromethyl)-3H-diazirine-3-yl]phenyl ester
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