2,2'-[(3,3'-dichloro[1,1'-biphenyl]-4,4'-diyl)bis(azo)]bis[N-(4-ethoxyphenyl)-3-oxobutyramide] (CHEM044414)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-06-03 12:13:00 UTC
Update Date2016-11-09 01:23:07 UTC
Accession NumberCHEM044414
Identification
Common Name2,2'-[(3,3'-dichloro[1,1'-biphenyl]-4,4'-diyl)bis(azo)]bis[N-(4-ethoxyphenyl)-3-oxobutyramide]
ClassSmall Molecule
Description
Contaminant Sources
  • STOFF IDENT Compounds
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
SynonymsNot Available
Chemical FormulaC36H34Cl2N6O6
Average Molecular Mass717.600 g/mol
Monoisotopic Mass716.192 g/mol
CAS Registry Number31775-20-9
IUPAC Name2-{2-[3,3'-dichloro-4'-(2-{1-[(4-ethoxyphenyl)carbamoyl]-2-oxopropyl}diazen-1-yl)-[1,1'-biphenyl]-4-yl]diazen-1-yl}-N-(4-ethoxyphenyl)-3-oxobutanamide
Traditional Name2-{2-[3,3'-dichloro-4'-(2-{1-[(4-ethoxyphenyl)carbamoyl]-2-oxopropyl}diazen-1-yl)-[1,1'-biphenyl]-4-yl]diazen-1-yl}-N-(4-ethoxyphenyl)-3-oxobutanamide
SMILESCCOC1=CC=C(NC(=O)C(N=NC2=C(Cl)C=C(C=C2)C2=CC(Cl)=C(C=C2)N=NC(C(C)=O)C(=O)NC2=CC=C(OCC)C=C2)C(C)=O)C=C1
InChI IdentifierInChI=1S/C36H34Cl2N6O6/c1-5-49-27-13-9-25(10-14-27)39-35(47)33(21(3)45)43-41-31-17-7-23(19-29(31)37)24-8-18-32(30(38)20-24)42-44-34(22(4)46)36(48)40-26-11-15-28(16-12-26)50-6-2/h7-20,33-34H,5-6H2,1-4H3,(H,39,47)(H,40,48)
InChI KeyLNBRYDZEIVHGHO-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as 3,3'-disubstituted benzidines. These are organic compounds containing a benzidine skeleton, which is substituted only at the 3- and 3'-positions.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassBiphenyls and derivatives
Direct Parent3,3'-disubstituted benzidines
Alternative Parents
Substituents
  • 3,3'-disubstituted benzidine
  • Polychlorinated biphenyl
  • Chlorinated biphenyl
  • Alpha-amino acid amide
  • Alpha-amino acid or derivatives
  • Anilide
  • Phenoxy compound
  • Phenol ether
  • N-arylamide
  • Alkyl aryl ether
  • Halobenzene
  • Chlorobenzene
  • Aryl chloride
  • Fatty amide
  • Aryl halide
  • Fatty acyl
  • 1,3-dicarbonyl compound
  • Azo compound
  • Carboxamide group
  • Secondary carboxylic acid amide
  • Ketone
  • Organic 1,3-dipolar compound
  • Propargyl-type 1,3-dipolar organic compound
  • Carboxylic acid derivative
  • Ether
  • Organooxygen compound
  • Organopnictogen compound
  • Organic oxygen compound
  • Carbonyl group
  • Organic nitrogen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Organonitrogen compound
  • Organochloride
  • Organohalogen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic 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 Solubility0.00056 g/LALOGPS
logP7.22ALOGPS
logP8.33ChemAxon
logS-6.1ALOGPS
pKa (Strongest Acidic)12.83ChemAxon
pKa (Strongest Basic)-1.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count10ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area160.24 ŲChemAxon
Rotatable Bond Count15ChemAxon
Refractivity196.07 m³·mol⁻¹ChemAxon
Polarizability76.7 ųChemAxon
Number of Rings4ChemAxon
Bioavailability0ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-01b9-0350346900-d3352a1f1bfe7cc4d3a6Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00dr-1930253100-5d70dd2fa23836727c38Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00di-5954311000-94fad360a4fc87cff5c9Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00m0-0091510300-4288dfa189f019849f3fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-1443194100-88db831136f628b7d6ddSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4s-2590300000-fa8ceb07aaf7ff117a7cSpectrum
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 ID169360
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available