(+/-) tetrahydrofurfuryl (R)-2-[4-(6-chloroquinoxalin-2-yloxy)phenyloxy]propionate (CHEM044891)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-06-03 12:39:48 UTC
Update Date2016-11-09 01:23:14 UTC
Accession NumberCHEM044891
Identification
Common Name(+/-) tetrahydrofurfuryl (R)-2-[4-(6-chloroquinoxalin-2-yloxy)phenyloxy]propionate
ClassSmall Molecule
DescriptionA tetrahydrofurylmethyl ester resulting from the formyl condensation of the carboxy group of quizalofop-P with the hydroxy group of tetrahydrofurfuryl alcohol.
Contaminant Sources
  • STOFF IDENT Compounds
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
(+-) Tetrahydrofurfuryl (R)-2-(4-(6-chloroquinoxalin-2-yloxy)phenyloxy)propionateChEBI
(RS)-Tetrahydrofurfuryl (R)-2-[4-(6-chloroquinoxalin-2-yloxy)phenoxy]propionateChEBI
(Tetrahydro-2-furanyl)methyl (2R)-2-[4-[(6-chloro-2-quinoxalinyl)oxy]phenoxy]propanoateChEBI
[(2Xi)-oxolan-2-yl]methyl (2R)-2-{4-[(6-chloroquinoxalin-2-yl)oxy]phenoxy}propanoateChEBI
EC 414-200-4ChEBI
PanteraChEBI
(+-) Tetrahydrofurfuryl (R)-2-(4-(6-chloroquinoxalin-2-yloxy)phenyloxy)propionic acidGenerator
(RS)-Tetrahydrofurfuryl (R)-2-[4-(6-chloroquinoxalin-2-yloxy)phenoxy]propionic acidGenerator
(Tetrahydro-2-furanyl)methyl (2R)-2-[4-[(6-chloro-2-quinoxalinyl)oxy]phenoxy]propanoic acidGenerator
[(2Xi)-oxolan-2-yl]methyl (2R)-2-{4-[(6-chloroquinoxalin-2-yl)oxy]phenoxy}propanoic acidGenerator
Chemical FormulaC22H21ClN2O5
Average Molecular Mass428.870 g/mol
Monoisotopic Mass428.114 g/mol
CAS Registry Number200509-41-7
IUPAC Name(oxolan-2-yl)methyl (2R)-2-{4-[(6-chloroquinoxalin-2-yl)oxy]phenoxy}propanoate
Traditional Nameoxolan-2-ylmethyl (2R)-2-{4-[(6-chloroquinoxalin-2-yl)oxy]phenoxy}propanoate
SMILES[H][C@](C)(OC1=CC=C(OC2=NC3=C(C=C(Cl)C=C3)N=C2)C=C1)C(=O)OCC1([H])CCCO1
InChI IdentifierInChI=1S/C22H21ClN2O5/c1-14(22(26)28-13-18-3-2-10-27-18)29-16-5-7-17(8-6-16)30-21-12-24-20-11-15(23)4-9-19(20)25-21/h4-9,11-12,14,18H,2-3,10,13H2,1H3/t14-,18?/m1/s1
InChI KeyBBKDWPHJZANJGB-IKJXHCRLSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as 2-phenoxypropionic acid esters. These are aromatic compounds hat contain a phenol ether attached to the C2-atom of a phenylpropionic acid ester.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub Class2-phenoxypropionic acid esters
Direct Parent2-phenoxypropionic acid esters
Alternative Parents
Substituents
  • 2-phenoxypropionic acid ester
  • Phenoxyacetate
  • Diaryl ether
  • Diazanaphthalene
  • Quinoxaline
  • Phenoxy compound
  • Phenol ether
  • Alkyl aryl ether
  • Pyrazine
  • Aryl halide
  • Aryl chloride
  • Heteroaromatic compound
  • Tetrahydrofuran
  • Carboxylic acid ester
  • Oxacycle
  • Azacycle
  • Organoheterocyclic compound
  • Monocarboxylic acid or derivatives
  • Ether
  • Dialkyl ether
  • Carboxylic acid derivative
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Organochloride
  • Organohalogen compound
  • Carbonyl group
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.0068 g/LALOGPS
logP4.73ALOGPS
logP4.45ChemAxon
logS-4.8ALOGPS
pKa (Strongest Basic)0.058ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area79.77 ŲChemAxon
Rotatable Bond Count8ChemAxon
Refractivity108.88 m³·mol⁻¹ChemAxon
Polarizability42.37 ųChemAxon
Number of Rings4ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-6134900000-d6b40c7ecd62be720202Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0079-9251100000-31f6a7a9df5dd1fc4afaSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00dr-9370000000-40fe23c7196248c1f13dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004l-0319500000-be4f64042f3bbf7750ccSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00bc-3469000000-0d1252900324891a2925Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0ab9-2940000000-37016f236208a40a9ed4Spectrum
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDNot Available
HMDB IDNot Available
FooDB IDNot Available
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider IDNot Available
ChEBI ID81944
PubChem Compound IDNot Available
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. https://www.ncbi.nlm.nih.gov/pubmed/?term=28692891
2.