Benzamide, 3,3'-[(2,5-dimethyl-1,4-phenylene)bis[imino(1-acetyl-2-oxo-2,1-ethanediyl)azo]]bis[4-chloro-N-(5-chloro-2-methylphenyl)- (CHEM012637)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-19 03:59:05 UTC
Update Date2016-11-09 01:14:37 UTC
Accession NumberCHEM012637
Identification
Common NameBenzamide, 3,3'-[(2,5-dimethyl-1,4-phenylene)bis[imino(1-acetyl-2-oxo-2,1-ethanediyl)azo]]bis[4-chloro-N-(5-chloro-2-methylphenyl)-
ClassSmall Molecule
DescriptionNot Available
Contaminant Sources
  • HPV EPA Chemicals
  • STOFF IDENT Compounds
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
4-Chloro-N-(5-chloro-2-methylphenyl)-3-{2-[1-({4-[2-(2-{2-chloro-5-[(5-chloro-2-methylphenyl)-C-hydroxycarbonimidoyl]phenyl}diazen-1-yl)-3-oxobutanamido]-2,5-dimethylphenyl}carbamoyl)-2-oxopropyl]diazen-1-yl}benzene-1-carboximidateGenerator
Chemical FormulaC44H38Cl4N8O6
Average Molecular Mass916.640 g/mol
Monoisotopic Mass914.167 g/mol
CAS Registry Number5280-80-8
IUPAC Name4-chloro-N-(5-chloro-2-methylphenyl)-3-{2-[1-({4-[2-(2-{2-chloro-5-[(5-chloro-2-methylphenyl)-C-hydroxycarbonimidoyl]phenyl}diazen-1-yl)-3-oxobutanamido]-2,5-dimethylphenyl}carbamoyl)-2-oxopropyl]diazen-1-yl}benzene-1-carboximidic acid
Traditional Name4-chloro-N-(5-chloro-2-methylphenyl)-3-{2-[1-({4-[2-(2-{2-chloro-5-[(5-chloro-2-methylphenyl)-C-hydroxycarbonimidoyl]phenyl}diazen-1-yl)-3-oxobutanamido]-2,5-dimethylphenyl}carbamoyl)-2-oxopropyl]diazen-1-yl}benzenecarboximidic acid
SMILESCC(=O)C(N=NC1=C(Cl)C=CC(=C1)C(O)=NC1=C(C)C=CC(Cl)=C1)C(=O)NC1=CC(C)=C(NC(=O)C(N=NC2=C(Cl)C=CC(=C2)C(O)=NC2=C(C)C=CC(Cl)=C2)C(C)=O)C=C1C
InChI IdentifierInChI=1S/C44H38Cl4N8O6/c1-21-7-11-29(45)19-35(21)49-41(59)27-9-13-31(47)37(17-27)53-55-39(25(5)57)43(61)51-33-15-24(4)34(16-23(33)3)52-44(62)40(26(6)58)56-54-38-18-28(10-14-32(38)48)42(60)50-36-20-30(46)12-8-22(36)2/h7-20,39-40H,1-6H3,(H,49,59)(H,50,60)(H,51,61)(H,52,62)
InChI KeyMLIPLRICHBJSFY-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as alpha amino acid amides. These are amide derivatives of alpha amino acids.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassAmino acids, peptides, and analogues
Direct ParentAlpha amino acid amides
Alternative Parents
Substituents
  • Alpha-amino acid amide
  • Anilide
  • N-arylamide
  • Xylene
  • P-xylene
  • Halobenzene
  • Toluene
  • Chlorobenzene
  • Fatty acyl
  • Fatty amide
  • Benzenoid
  • 1,3-dicarbonyl compound
  • Aryl chloride
  • Aryl halide
  • Monocyclic benzene moiety
  • Carboxamide group
  • Ketone
  • Secondary carboxylic acid amide
  • Azo compound
  • Carboximidic acid
  • Carboximidic acid derivative
  • Organic 1,3-dipolar compound
  • Propargyl-type 1,3-dipolar organic compound
  • Organopnictogen compound
  • Organic oxygen compound
  • Organic nitrogen compound
  • Carbonyl group
  • Hydrocarbon derivative
  • Organic oxide
  • Organooxygen compound
  • 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 Solubility0.00076 g/LALOGPS
logP7.48ALOGPS
logP13.18ChemAxon
logS-6.1ALOGPS
pKa (Strongest Acidic)4.05ChemAxon
pKa (Strongest Basic)1.08ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count12ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area206.96 ŲChemAxon
Rotatable Bond Count14ChemAxon
Refractivity250.86 m³·mol⁻¹ChemAxon
Polarizability94.51 ųChemAxon
Number of Rings5ChemAxon
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, Positivesplash10-014l-0536023049-9d0b7c4fb6c8f70bd2bbSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-002f-0955042411-1f5467108cf2c4c19afdSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-002f-0933000100-44c40bc22f546fc7f576Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03dl-0093001004-640debdcbbbebade7ddcSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03di-1129011030-f256e64b759d9a70da5fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-1792010000-302a96feb02d3fea070fSpectrum
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 ID110639
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available