2H-Pyran, 2-[4'-[difluoro(3,4,5-trifluorophenoxy)methyl]-3',5'-difluoro[1,1'-biphenyl]-4-yl]-5-ethyltetrahydro- (CHEM043109)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-06-03 10:36:29 UTC
Update Date2016-11-09 01:22:51 UTC
Accession NumberCHEM043109
Identification
Common Name2H-Pyran, 2-[4'-[difluoro(3,4,5-trifluorophenoxy)methyl]-3',5'-difluoro[1,1'-biphenyl]-4-yl]-5-ethyltetrahydro-
ClassSmall Molecule
Description
Contaminant Sources
  • STOFF IDENT Compounds
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
SynonymsNot Available
Chemical FormulaC26H21F7O2
Average Molecular Mass498.441 g/mol
Monoisotopic Mass498.143 g/mol
CAS Registry Number787582-75-6
IUPAC Name2-{4'-[difluoro(3,4,5-trifluorophenoxy)methyl]-3',5'-difluoro-[1,1'-biphenyl]-4-yl}-5-ethyloxane
Traditional Name2-{4'-[difluoro(3,4,5-trifluorophenoxy)methyl]-3',5'-difluoro-[1,1'-biphenyl]-4-yl}-5-ethyloxane
SMILESCCC1CCC(OC1)C1=CC=C(C=C1)C1=CC(F)=C(C(F)=C1)C(F)(F)OC1=CC(F)=C(F)C(F)=C1
InChI IdentifierInChI=1S/C26H21F7O2/c1-2-14-3-8-23(34-13-14)16-6-4-15(5-7-16)17-9-19(27)24(20(28)10-17)26(32,33)35-18-11-21(29)25(31)22(30)12-18/h4-7,9-12,14,23H,2-3,8,13H2,1H3
InChI KeyBQIXNVNLJJIBQL-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as biphenyls and derivatives. These are organic compounds containing to benzene rings linked together by a C-C bond.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassBiphenyls and derivatives
Direct ParentBiphenyls and derivatives
Alternative Parents
Substituents
  • Biphenyl
  • Phenoxy compound
  • Phenol ether
  • Fluorobenzene
  • Halobenzene
  • Aryl fluoride
  • Aryl halide
  • Oxane
  • Oxacycle
  • Dialkyl ether
  • Ether
  • Organoheterocyclic compound
  • Alkyl halide
  • Alkyl fluoride
  • Hydrocarbon derivative
  • Organic oxygen compound
  • Organooxygen compound
  • Organohalogen compound
  • Organofluoride
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic 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 Solubility0.0021 g/LALOGPS
logP6.74ALOGPS
logP8.34ChemAxon
logS-5.4ALOGPS
pKa (Strongest Basic)-4.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area18.46 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity116.37 m³·mol⁻¹ChemAxon
Polarizability46.43 ųChemAxon
Number of Rings4ChemAxon
Bioavailability1ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-2101900000-d34a37128c00480aaeebSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0002-7203900000-168d294b881191d453cdSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-001j-9221000000-a32cbb407c6d001a4764Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-0400900000-e3b320277cba0f846ea9Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0002-2400900000-3bba9e883fe4cdc0fe7fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-000j-9772200000-7b5515126469e28759acSpectrum
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 IDNot Available
PubChem Compound ID58995748
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available