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

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-06-03 12:38:21 UTC

Update Date

2016-11-09 01:23:14 UTC

Accession Number

CHEM044865

Identification

Common Name

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

Class

Small Molecule

Description

Not Available

Contaminant Sources

STOFF IDENT Compounds

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₂₈H₂₆N₈O₁₀

Average Molecular Mass

634.562 g/mol

Monoisotopic Mass

634.177 g/mol

CAS Registry Number

Not Available

IUPAC Name

2-[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 Name

2-[2-(2-methoxy-4-nitrophenyl)diazen-1-yl]-N-(4-{2-[2-(2-methoxy-4-nitrophenyl)diazen-1-yl]-3-oxobutanamido}phenyl)-3-oxobutanamide

SMILES

COC1=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 Identifier

InChI=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 Key

TYVKUQLFZIXHMP-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.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Phenol ethers

Sub Class

Not Available

Direct Parent

Phenol 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 Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	0.0042 g/L	ALOGPS
logP	4.83	ALOGPS
logP	4.64	ChemAxon
logS	-5.2	ALOGPS
pKa (Strongest Acidic)	12.49	ChemAxon
pKa (Strongest Basic)	-1.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	251.88 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	166.47 m³·mol⁻¹	ChemAxon
Polarizability	62.19 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	0	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-000i-0110009000-ca62ca962b39984e9d52	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-02g7-1975346000-bdc2e423d4e4c55d6491	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-08fu-0962010000-fb25ef4bd4605f29e2c5	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-001i-0000009000-8f4b18ffb6f11cb3fe24	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0089-0009008000-86a75ddb17a8d57759a5	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-106r-0945000000-7bce8dffb39e57601fce	Spectrum

Toxicity Profile

Route of Exposure

Not Available

Mechanism of Toxicity

Not Available

Metabolism

Not Available

Toxicity Values

Not Available

Lethal Dose

Not Available

Carcinogenicity (IARC Classification)

Not Available

Uses/Sources

Not Available

Minimum Risk Level

Not Available

Health Effects

Not Available

Symptoms

Not Available

Treatment

Not Available

Concentrations

Not Available

External Links

DrugBank ID

Not Available

HMDB ID

Not Available

FooDB ID

Not Available

Phenol Explorer ID

Not Available

KNApSAcK ID

Not Available

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Not Available

Chemspider ID

Not Available

ChEBI ID

Not Available

PubChem Compound ID

57494980

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

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

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