1,4-Benzenedicarboxylic acid, 2,2'-[1,4-phenylenebis[imino(1-acetyl-2-oxo-2,1-ethanediyl)azo]]bis-, tetramethyl ester (CHEM014192)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-19 04:25:41 UTC
Update Date2016-11-09 01:14:56 UTC
Accession NumberCHEM014192
Identification
Common Name1,4-Benzenedicarboxylic acid, 2,2'-[1,4-phenylenebis[imino(1-acetyl-2-oxo-2,1-ethanediyl)azo]]bis-, tetramethyl ester
ClassSmall Molecule
DescriptionNot Available
Contaminant Sources
  • HPV EPA Chemicals
  • STOFF IDENT Compounds
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1,4-Dimethyl 2-[2-(1-{[4-(2-{2-[2,5-bis(methoxycarbonyl)phenyl]diazen-1-yl}-3-oxobutanamido)phenyl]carbamoyl}-2-oxopropyl)diazen-1-yl]benzene-1,4-dicarboxylic acidGenerator
Chemical FormulaC34H32N6O12
Average Molecular Mass716.660 g/mol
Monoisotopic Mass716.208 g/mol
CAS Registry Number68516-73-4
IUPAC Name1,4-dimethyl 2-[2-(1-{[4-(2-{2-[2,5-bis(methoxycarbonyl)phenyl]diazen-1-yl}-3-oxobutanamido)phenyl]carbamoyl}-2-oxopropyl)diazen-1-yl]benzene-1,4-dicarboxylate
Traditional Name1,4-dimethyl 2-[2-(1-{[4-(2-{2-[2,5-bis(methoxycarbonyl)phenyl]diazen-1-yl}-3-oxobutanamido)phenyl]carbamoyl}-2-oxopropyl)diazen-1-yl]benzene-1,4-dicarboxylate
SMILESCOC(=O)C1=CC(N=NC(C(C)=O)C(=O)NC2=CC=C(NC(=O)C(N=NC3=C(C=CC(=C3)C(=O)OC)C(=O)OC)C(C)=O)C=C2)=C(C=C1)C(=O)OC
InChI IdentifierInChI=1S/C34H32N6O12/c1-17(41)27(39-37-25-15-19(31(45)49-3)7-13-23(25)33(47)51-5)29(43)35-21-9-11-22(12-10-21)36-30(44)28(18(2)42)40-38-26-16-20(32(46)50-4)8-14-24(26)34(48)52-6/h7-16,27-28H,1-6H3,(H,35,43)(H,36,44)
InChI KeyBZKXDIAAIOXKAH-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as tetracarboxylic acids and derivatives. These are carboxylic acids containing exactly four carboxyl groups.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassTetracarboxylic acids and derivatives
Direct ParentTetracarboxylic acids and derivatives
Alternative Parents
Substituents
  • Phthalate ester
  • Para-phthalic acid ester
  • Tetracarboxylic acid or derivatives
  • Alpha-amino acid amide
  • Para_phthalic_acid
  • Alpha-amino acid or derivatives
  • Benzoate ester
  • Benzoic acid or derivatives
  • Anilide
  • Benzoyl
  • N-arylamide
  • Monocyclic benzene moiety
  • Benzenoid
  • 1,3-dicarbonyl compound
  • Fatty amide
  • Fatty acyl
  • Methyl ester
  • Azo compound
  • Carboxamide group
  • Carboxylic acid ester
  • Ketone
  • Secondary carboxylic acid amide
  • Organic 1,3-dipolar compound
  • Propargyl-type 1,3-dipolar organic compound
  • Organic oxygen compound
  • Carbonyl group
  • Hydrocarbon derivative
  • Organic oxide
  • Organic nitrogen compound
  • Organonitrogen compound
  • Organooxygen compound
  • Organopnictogen 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 Solubility0.0031 g/LALOGPS
logP4.14ALOGPS
logP5.09ChemAxon
logS-5.4ALOGPS
pKa (Strongest Acidic)12.49ChemAxon
pKa (Strongest Basic)-1.4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count12ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area246.98 ŲChemAxon
Rotatable Bond Count18ChemAxon
Refractivity187 m³·mol⁻¹ChemAxon
Polarizability73.39 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, Positivesplash10-066r-0032209500-79eb6a879347718fee79Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-1749218100-72e3fe0b263438fb0075Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-002b-0955133000-bd9647fa9a5a2cf77216Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0aor-0090011300-e0748e50f1a530513b6eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00or-0091105000-889c8c88dbac66459173Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0bt9-2591211000-3df9d240bef020f06e71Spectrum
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 ID109448
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available