3-{[(1S)-3-[4-Chloro-2-(Dimethylcarbamoyl)Phenyl]-1-{3-[(7-Chloro-2-Quinolinyl)Methoxy]Phenyl}Propyl]Sulfanyl}Propanoic Acid

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Properties Simple | Detailed

Formula C31H31Cl2N2O4S
IUPAC Name 3-[(1s)-3-[4-chloro-2-(dimethylcarbamoyl)phenyl]-1-[3-[(7-chloro-4,5,6,8-tetrahydro-3h-quinolin-1-ium-3,4,4a,5,6,8-hexaid-2-yl)methoxy]phenyl]propyl]sulfanylpropanoate
Molecular Mass 598.560 g·mol−1
Heat of Formation -519.4 ± 16.7 kJ·mol−1
Dipole Moment 3.12 ± 1.08 D
Volume 689.64 Å 3
Surface Area 502.78 Å 2
HOMO Energy -8.77 ± 0.55 eV
LUMO Energy 1.81 ± eV
Point Group Symmetry C1
Synonyms
  • 3-[(1s)-3-[4-chloro-2-(dimethylcarbamoyl)phenyl]-1-[3-[(7-chloro-2-quinolyl)methoxy]phenyl]propyl]sulfanylpropanoic acid
  • 3-[(1s)-3-[4-chloro-2-(dimethylcarbamoyl)phenyl]-1-[3-[(7-chloroquinolin-2-yl)methoxy]phenyl]propyl]sulfanylpropanoic acid
  • 3-[[(1s)-3-[4-chloro-2-(dimethylamino-oxomethyl)phenyl]-1-[3-[(7-chloro-2-quinolyl)methoxy]phenyl]propyl]thio]propanoic acid
  • 3-[[(1s)-3-[4-chloro-2-(dimethylcarbamoyl)phenyl]-1-[3-[(7-chloro-2-quinolyl)methoxy]phenyl]propyl]thio]propionic acid
InChIKey KOEUMOZAMCRIGA-LJAQVGFWSA-N
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