chempirical

Cloquintocet-mexyl

C18H22ClNO3CAS 99607-70-2335.83 g/mol

Open in Covalent MOL file
OOOClN
Aryl halideEsterEther

Properties

Molecular formula
C18H22ClNO3
Molar mass
335.83 g/mol
Exact mass
335.1288 Da
Melting point
69.4 °C
logP
4.78Crippen estimate
Polar surface area
48.4 Ų
H-bond donors / acceptors
0 / 4
Rotatable bonds
8

Identifiers

CAS number
99607-70-2
SMILES
CCCCCC(C)OC(=O)COc1ccc(Cl)c2cccnc12
InChIKey
COYBRKAVBMYYSF-UHFFFAOYSA-N
InChI
InChI=1S/C18H22ClNO3/c1-3-4-5-7-13(2)23-17(21)12-22-16-10-9-15(19)14-8-6-11-20-18(14)16/h6,8-11,13H,3-5,7,12H2,1-2H3

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Names and synonyms

5 names
  • Acetic acid, 2-[(5-chloro-8-quinolinyl)oxy]-, 1-methylhexyl ester
  • Acetic acid, [(5-chloro-8-quinolinyl)oxy]-, 1-methylhexyl ester
  • CGA 185072
  • Cloquintocet 1-methylhexyl ester
  • 1-Methylhexyl 2-[(5-chloroquinolin-8-yl)oxy]acetate

Work with Cloquintocet-mexyl

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Attain A81406-37-344 % similar 1-Methylheptyl 2-cyanoacetate52688-08-140 % similar Butyl (2,4-dichlorophenoxy)acetate94-80-439 % similar 2,4-D Isobutyl ester1713-15-135 % similar 5-Chloro-8-hydroxyquinoline130-16-533 % similar Actinoquinol15301-40-333 % similar Ethyl 2,4-dichlorophenoxyacetate533-23-333 % similar 8-Ethoxy-5-quinolinesulfonic acid sodium salt7246-07-332 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

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