5-({4-[(3Z)-3-(3-Chloro-4-Hydroxy-6-Oxo-2,4-Cyclohexadien-1-Ylidene)-2,3-Dihydro-1H-Pyrazol-4-Yl]Benzyl}Carbamoyl)-2-(6-Hydroxy-3-Oxo-3H-Xanthen-9-Yl)Benzoic Acid

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Properties Simple | Detailed

Formula C37H37ClN3O8+
IUPAC Name 5-[[4-[(3z)-3-(3-chloro-4-hydroxy-6-oxo-1-cyclohexa-2,4-dienylidene)-1,2-dihydropyrazol-4-yl]phenyl]methylcarbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
Molecular Mass 687.158 g·mol−1
Heat of Formation -615.4 ± 16.7 kJ·mol−1
Dipole Moment 6.07 ± 1.08 D
Volume 733.8 Å 3
Surface Area 598.64 Å 2
HOMO Energy -8.38 ± 0.55 eV
LUMO Energy -2.04 ± eV
Point Group Symmetry C1
Synonyms
  • 5-[[4-[(3z)-3-(3-chloro-4-hydroxy-6-keto-1-cyclohexa-2,4-dienylidene)-1,2-dihydropyrazol-4-yl]benzyl]carbamoyl]-2-(3-hydroxy-6-keto-xanthen-9-yl)benzoic acid
  • 5-[[4-[(3z)-3-(3-chloro-4-hydroxy-6-oxo-1-cyclohexa-2,4-dienylidene)-1,2-dihydropyrazol-4-yl]phenyl]methylcarbamoyl]-2-(3-hydroxy-6-oxo-xanthen-9-yl)benzoic acid
  • 5-[[[4-[(3z)-3-(3-chloro-4-hydroxy-6-oxo-1-cyclohexa-2,4-dienylidene)-1,2-dihydropyrazol-4-yl]phenyl]methylamino]-oxomethyl]-2-(3-hydroxy-6-oxo-9-xanthenyl)benzoic acid
InChIKey HCCLRNWSTAJSLV-LSWMGQQCSA-N
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