4-[(6-Chloro-1-Oxo-4-Phenyl-3-Propanoylisoquinolin-2(1H)-Yl)Methyl]Benzoic Acid

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Properties Simple | Detailed

Formula C26H20ClNO4+
IUPAC Name 4-[(6-chloro-1-oxo-4-phenyl-3-propanoyl-2-isoquinolyl)methyl]benzoic acid
Molecular Mass 445.894 g·mol−1
Heat of Formation -447.4 ± 16.7 kJ·mol−1
Dipole Moment 1.96 ± 1.08 D
Volume 509.26 Å 3
Surface Area 409.46 Å 2
HOMO Energy -9.02 ± 0.55 eV
LUMO Energy 1.91 ± eV
Point Group Symmetry C1
Synonyms
  • 4-[(6-chloro-1-keto-4-phenyl-3-propionyl-2-isoquinolyl)methyl]benzoic acid
  • 4-[(6-chloro-1-oxo-4-phenyl-3-propanoyl-isoquinolin-2-yl)methyl]benzoic acid
  • 4-[[6-chloro-1-oxo-3-(1-oxopropyl)-4-phenyl-2-isoquinolyl]methyl]benzoic acid
InChIKey ITAZALHTZBIKDO-UHFFFAOYSA-N
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Elements H C Cl O N