Methyl (2E)-4-{[(3-Chloro-4-Hydroxyphenyl)Acetyl]Amino}-4-Oxo-2-Butenoate

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Properties Simple | Detailed

Formula C13H12ClNO5
IUPAC Name methyl (e)-4-[[2-(3-chloro-4-hydroxy-phenyl)acetyl]amino]-4-oxo-but-2-enoate
Molecular Mass 297.691 g·mol−1
Heat of Formation -750.5 ± 16.7 kJ·mol−1
Dipole Moment 1.27 ± 1.08 D
Volume 327.64 Å 3
Surface Area 312.97 Å 2
HOMO Energy -9.43 ± 0.55 eV
LUMO Energy 1.81 ± eV
Point Group Symmetry C1
Synonyms
  • (e)-4-[[2-(3-chloro-4-hydroxy-phenyl)acetyl]amino]-4-keto-but-2-enoic acid methyl ester
  • (e)-4-[[2-(3-chloro-4-hydroxyphenyl)-1-oxoethyl]amino]-4-oxobut-2-enoic acid methyl ester
  • coniothyriomycin
  • methyl (e)-4-[2-(3-chloro-4-hydroxy-phenyl)ethanoylamino]-4-oxo-but-2-enoate
  • methyl (e)-4-[[2-(3-chloro-4-hydroxy-phenyl)acetyl]amino]-4-oxo-but-2-enoate
CAS Number(s)
  • 141805-68-7
InChIKey STQJFTAVSIAHAT-SNAWJCMRSA-N
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Elements H C N O Cl