N,N'-1,4-phenylenebis(2-((2-methoxy-4-nitrophenyl)azo)-3-oxobutyramide) (CHEM044865)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-06-03 12:38:21 UTC
Update Date2026-03-26 20:32:22 UTC
Accession NumberCHEM044865
Identification
Common NameN,N'-1,4-phenylenebis(2-((2-methoxy-4-nitrophenyl)azo)-3-oxobutyramide)
ClassSmall Molecule
DescriptionNot Available
Contaminant Sources
  • STOFF IDENT Compounds
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
SynonymsNot Available
Chemical FormulaC28H26N8O10
Average Molecular Mass634.562 g/mol
Monoisotopic Mass634.177 g/mol
CAS Registry NumberNot Available
IUPAC Name2-[2-(2-methoxy-4-nitrophenyl)diazen-1-yl]-N-(4-{2-[2-(2-methoxy-4-nitrophenyl)diazen-1-yl]-3-oxobutanamido}phenyl)-3-oxobutanamide
Traditional Name2-[2-(2-methoxy-4-nitrophenyl)diazen-1-yl]-N-(4-{2-[2-(2-methoxy-4-nitrophenyl)diazen-1-yl]-3-oxobutanamido}phenyl)-3-oxobutanamide
SMILESCOC1=C(C=CC(=C1)N(=O)=O)N=NC(C(C)=O)C(=O)NC1=CC=C(NC(=O)C(N=NC2=C(OC)C=C(C=C2)N(=O)=O)C(C)=O)C=C1
InChI IdentifierInChI=1S/C28H26N8O10/c1-15(37)25(33-31-21-11-9-19(35(41)42)13-23(21)45-3)27(39)29-17-5-7-18(8-6-17)30-28(40)26(16(2)38)34-32-22-12-10-20(36(43)44)14-24(22)46-4/h5-14,25-26H,1-4H3,(H,29,39)(H,30,40)
InChI KeyTYVKUQLFZIXHMP-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as phenol ethers. These are aromatic compounds containing an ether group substituted with a benzene ring.
KingdomOrganic compounds
Super ClassBenzenoids
ClassPhenol ethers
Sub ClassNot Available
Direct ParentPhenol ethers
Alternative Parents
Substituents
  • Phenoxy compound
  • Phenol ether
  • Alkyl aryl ether
  • Fluorobenzene
  • Halobenzene
  • Piperidinone
  • Aryl fluoride
  • Aryl halide
  • Monocyclic benzene moiety
  • Piperidine
  • Ketone
  • Cyclic ketone
  • Tertiary aliphatic amine
  • Tertiary amine
  • Dialkyl ether
  • Ether
  • Azacycle
  • Organoheterocyclic compound
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Amine
  • Organic nitrogen compound
  • Carbonyl group
  • Organic oxide
  • Organopnictogen compound
  • Organohalogen compound
  • Organofluoride
  • Organonitrogen compound
  • Organooxygen compound
  • 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 Solubility0.0042 g/LALOGPS
logP4.83ALOGPS
logP4.64ChemAxon
logS-5.2ALOGPS
pKa (Strongest Acidic)12.49ChemAxon
pKa (Strongest Basic)-1.7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count14ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area251.88 ŲChemAxon
Rotatable Bond Count14ChemAxon
Refractivity166.47 m³·mol⁻¹ChemAxon
Polarizability62.19 ųChemAxon
Number of Rings3ChemAxon
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, Positivesplash10-000i-0110009000-ca62ca962b39984e9d52Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-02g7-1975346000-bdc2e423d4e4c55d6491Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-08fu-0962010000-fb25ef4bd4605f29e2c5Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001i-0000009000-8f4b18ffb6f11cb3fe24Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0089-0009008000-86a75ddb17a8d57759a5Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-106r-0945000000-7bce8dffb39e57601fceSpectrum
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 ID57494980
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available