4-{[({5-[(2E)-6-Ethoxy-3-Methyl-6-Oxo-2-Hexen-1-Yl]-6-Methoxy-7-Methyl-3-Oxo-1,3-Dihydro-2-Benzofuran-4-Yl}Oxy)Carbonyl]Amino}Benzoic Acid

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Properties Simple | Detailed

Formula C27H29NO9
IUPAC Name methyl (e)-6-[6-methoxy-7-methyl-3-oxo-4-(phenylcarbamoyloxy)-1h-isobenzofuran-5-yl]-4-methyl-hex-4-enoate dihydrate
Molecular Mass 511.520 g·mol−1
Heat of Formation -1440.4 ± 16.7 kJ·mol−1
Dipole Moment 8.05 ± 1.08 D
Volume 599.26 Å 3
Surface Area 506.74 Å 2
HOMO Energy -9.43 ± 0.55 eV
LUMO Energy -1.34 ± eV
Point Group Symmetry C1
Synonyms
  • 4-[[5-[(e)-6-ethoxy-3-methyl-6-oxo-hex-2-enyl]-6-methoxy-7-methyl-3-oxo-1h-2-benzofuran-4-yl]oxycarbonylamino]benzoic acid
  • 4-[[5-[(e)-6-ethoxy-3-methyl-6-oxo-hex-2-enyl]-6-methoxy-7-methyl-3-oxo-1h-isobenzofuran-4-yl]oxycarbonylamino]benzoic acid
  • 4-[[5-[(e)-6-ethoxy-3-methyl-6-oxohex-2-enyl]-6-methoxy-7-methyl-3-oxo-1h-2-benzofuran-4-yl]oxycarbonylamino]benzoic acid
  • 4-[[5-[(e)-6-ethoxy-6-keto-3-methyl-hex-2-enyl]-3-keto-6-methoxy-7-methyl-1h-isobenzofuran-4-yl]oxycarbonylamino]benzoic acid
  • 4-[[[5-[(e)-6-ethoxy-3-methyl-6-oxohex-2-enyl]-6-methoxy-7-methyl-3-oxo-1h-isobenzofuran-4-yl]oxy-oxomethyl]amino]benzoic acid
  • benzoic acid, 4-((((5-(6-ethoxy-3-methyl-6-oxo-2-hexenyl)-1,3-dihydro-6-methoxy-7-methyl-3-oxo-4-isobenzofuranyl)oxy)carbonyl)amino)-
  • cam prodrug
  • ethyl o-(n-(4-carboxyphenyl)carbamoyl)mycophenolate
CAS Number(s)
  • 82970-82-9
InChIKey WMGUUQRGSXDDPZ-GIDUJCDVSA-N
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