Benzoxazole, 2,2'-(1,2-ethenediyldi-4,1-phenylene)bis- (CHEM010349)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-19 03:21:02 UTC
Update Date2016-11-09 01:14:10 UTC
Accession NumberCHEM010349
Identification
Common NameBenzoxazole, 2,2'-(1,2-ethenediyldi-4,1-phenylene)bis-
ClassSmall Molecule
Description
Contaminant Sources
  • HPV EPA Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
2,2'-(Vinylenedi-4-phenylene)bis(benzoxazole)MeSH
2,2'-(Vinylenedi-p-phenylene)bis(benzoxazole)MeSH
Chemical FormulaC28H18N2O2
Average Molecular Mass414.464 g/mol
Monoisotopic Mass414.137 g/mol
CAS Registry Number1533-45-5
IUPAC Name2-{4-[(E)-2-[4-(1,3-benzoxazol-2-yl)phenyl]ethenyl]phenyl}-1,3-benzoxazole
Traditional Name2-{4-[(E)-2-[4-(1,3-benzoxazol-2-yl)phenyl]ethenyl]phenyl}-1,3-benzoxazole
SMILES[H]\C(=C(\[H])C1=CC=C(C=C1)C1=NC2=CC=CC=C2O1)C1=CC=C(C=C1)C1=NC2=CC=CC=C2O1
InChI IdentifierInChI=1S/C28H18N2O2/c1-3-7-25-23(5-1)29-27(31-25)21-15-11-19(12-16-21)9-10-20-13-17-22(18-14-20)28-30-24-6-2-4-8-26(24)32-28/h1-18H/b10-9+
InChI KeyORACIQIJMCYPHQ-MDZDMXLPSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as stilbenes. These are organic compounds containing a 1,2-diphenylethylene moiety. Stilbenes (C6-C2-C6 ) are derived from the common phenylpropene (C6-C3) skeleton building block. The introduction of one or more hydroxyl groups to a phenyl ring lead to stilbenoids.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassStilbenes
Sub ClassNot Available
Direct ParentStilbenes
Alternative Parents
Substituents
  • Stilbene
  • Phenyl-1,3-oxazole
  • Benzoxazole
  • Styrene
  • Monocyclic benzene moiety
  • Benzenoid
  • Azole
  • Oxazole
  • Heteroaromatic compound
  • Organoheterocyclic compound
  • Azacycle
  • Oxacycle
  • Organic nitrogen compound
  • Hydrocarbon derivative
  • Organopnictogen compound
  • Organooxygen compound
  • Organonitrogen compound
  • Organic oxygen compound
  • 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 Solubility0.0037 g/LALOGPS
logP6.95ALOGPS
logP7.06ChemAxon
logS-5ALOGPS
pKa (Strongest Basic)0.46ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area52.06 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity145.05 m³·mol⁻¹ChemAxon
Polarizability48.92 ųChemAxon
Number of Rings6ChemAxon
Bioavailability1ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-0000900000-7ddc07adce8a46f9f3d4Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014i-0030900000-f76afdaa600f511e0804Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0f6x-9150000000-f043a274bf9ed9c07840Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-0000900000-da6f5271a403d5fa83c3Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03di-0000900000-8a4db5821eee67652cdcSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-029f-4849100000-8789541a2b405c0f7680Spectrum
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 ID5702717
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available