2,3-Dicarboxy-4-(2-Chloro-Phenyl)-1-Ethyl-5-Isopropoxycarbonyl-6-Methyl-Pyridinium

Status : experimental

Chemical Classification

This compound belongs to the class of organic compounds known as phenylpyridines. These are polycyclic aromatic compounds containing a benzene ring linked to a pyridine ring through a CC or CN bond.

Phenylpyridines

Organic compounds

Organoheterocyclic compounds

Pyridines and derivatives

Phenylpyridines

Calculated Property

kind Value Source
logP 1.67 ALOGPS
logS -5.6 ALOGPS
Water Solubility 1.19e-03 g/l ALOGPS
logP -0.9 ChemAxon
IUPAC Name 2,3-dicarboxy-4-(2-chlorophenyl)-1-ethyl-6-methyl-5-[(propan-2-yloxy)carbonyl]pyridin-1-ium ChemAxon
Traditional IUPAC Name C20H21ClNO6 ChemAxon
Molecular Weight 406.837 ChemAxon
Monoisotopic Weight 406.105740116 ChemAxon
SMILES CC[N+]1=C(C)C(C(=O)OC(C)C)=C(C2=CC=CC=C2Cl)C(C(O)=O)=C1C(O)=O ChemAxon
Molecular Formula C20H21ClNO6 ChemAxon
InChI InChI=1S/C20H20ClNO6/c1-5-22-11(4)14(20(27)28-10(2)3)15(12-8-6-7-9-13(12)21)16(18(23)24)17(22)19(25)26/h6-10H,5H2,1-4H3,(H-,23,24,25,26)/p+1 ChemAxon
InChIKey InChIKey=HMSIYRVIPQHZBI-UHFFFAOYSA-O ChemAxon
Polar Surface Area (PSA) 104.78 ChemAxon
Refractivity 105.17 ChemAxon
Polarizability 39.98 ChemAxon
Rotatable Bond Count 6 ChemAxon
H Bond Acceptor Count 5 ChemAxon
H Bond Donor Count 2 ChemAxon
pKa (strongest acidic) 2.24 ChemAxon
pKa (strongest basic) -7.1 ChemAxon
Physiological Charge -1 ChemAxon
Number of Rings 2 ChemAxon
Bioavailability 1 ChemAxon
Rule of Five 1 ChemAxon
Ghose Filter 0 ChemAxon
MDDR-Like Rule 0 ChemAxon

Target within organism

  • Glycogen phosphorylase, muscle form : in Human