ContaminantDB: N-(5-chloro-2-methoxyphenyl)-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 13:15:56 UTC

Update Date

2016-11-09 01:23:20 UTC

Accession Number

CHEM045428

Identification

Common Name

N-(5-chloro-2-methoxyphenyl)-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

Value	Source
N-(5-Chloro-2-methoxyphenyl)-2-[2-(2-methoxy-4-nitrophenyl)diazen-1-yl]-3-oxobutanimidate	Generator

Chemical Formula

C₁₈H₁₇ClN₄O₆

Average Molecular Mass

420.810 g/mol

Monoisotopic Mass

420.084 g/mol

CAS Registry Number

15993-42-7

IUPAC Name

N-(5-chloro-2-methoxyphenyl)-2-[2-(2-methoxy-4-nitrophenyl)diazen-1-yl]-3-oxobutanimidic acid

Traditional Name

N-(5-chloro-2-methoxyphenyl)-2-[2-(2-methoxy-4-nitrophenyl)diazen-1-yl]-3-oxobutanimidic acid

SMILES

COC1=C(C=C(Cl)C=C1)N=C(O)C(N=NC1=C(OC)C=C(C=C1)N(=O)=O)C(C)=O

InChI Identifier

InChI=1S/C18H17ClN4O6/c1-10(24)17(18(25)20-14-8-11(19)4-7-15(14)28-2)22-21-13-6-5-12(23(26)27)9-16(13)29-3/h4-9,17H,1-3H3,(H,20,25)

InChI Key

AYOFXUHULUCJBF-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as nitrophenyl ethers. These are aromatic compounds containing a nitrobenzene moiety that carries an ether group on the benzene ring.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Nitrobenzenes

Direct Parent

Nitrophenyl ethers

Alternative Parents

Substituents

Nitrophenyl ether
Methoxyaniline
Phenol ether
Phenoxy compound
Nitroaromatic compound
Anisole
Methoxybenzene
Alkyl aryl ether
Halobenzene
Chlorobenzene
Aryl chloride
Beta-hydroxy ketone
Aryl halide
Ketone
C-nitro compound
Organic nitro compound
Azo compound
Organic 1,3-dipolar compound
Carboximidic acid
Carboximidic acid derivative
Propargyl-type 1,3-dipolar organic compound
Ether
Allyl-type 1,3-dipolar organic compound
Organic oxoazanium
Organic oxide
Organopnictogen compound
Organic oxygen compound
Carbonyl group
Hydrocarbon derivative
Organic zwitterion
Organooxygen compound
Organohalogen compound
Organic nitrogen compound
Organochloride
Organonitrogen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic 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	0.0076 g/L	ALOGPS
logP	3.75	ALOGPS
logP	4.48	ChemAxon
logS	-4.7	ALOGPS
pKa (Strongest Acidic)	1.29	ChemAxon
pKa (Strongest Basic)	-1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	138.66 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	108.29 m³·mol⁻¹	ChemAxon
Polarizability	39.95 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0ab9-0700900000-87a15cf53ebb7587ba64	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4i-0910100000-7921b16199d7c0ceeffc	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4i-2900000000-27d3b1d3e3b992807446	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-0000900000-ab56c6097257858ff7aa	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-066r-0740900000-48fd3ef569eec2f9c5e1	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-01p9-0910000000-136dba2a833511983855	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

85940

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-(5-chloro-2-methoxyphenyl)-2-[(2-methoxy-4-nitrophenyl)azo]-3-oxobutyramide (CHEM045428)

Structure for CHEM045428: N-(5-chloro-2-methoxyphenyl)-2-[(2-methoxy-4-nitrophenyl)azo]-3-oxobutyramide