ChemFOnt: Showing chemical card for 2-(((3,5-Dichlorophenyl)carbamoyl)oxy)-2-methyl-3-butenoic acid (CFc000224629)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 01:47:17 UTC

Chemfont ID

CFc000224629

Molecule Identification

Common Name

2-(((3,5-Dichlorophenyl)carbamoyl)oxy)-2-methyl-3-butenoic acid

Definition

2-DCO-2-Me-butenoate belongs to the class of organic compounds known as dichlorobenzenes. Dichlorobenzenes are compounds containing a benzene with exactly two chlorine atoms attached to it. Based on a literature review very few articles have been published on 2-DCO-2-Me-butenoate.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-(((3,5-Dichlorophenyl)carbamoyl)oxy)-2-methyl-3-butenoic acid	Kegg
2-(((3,5-Dichlorophenyl)carbamoyl)oxy)-2-methyl-3-butenoate	Generator
2-DCO-2-me-butenoic acid	Generator

Chemical Formula

C₁₂H₁₁Cl₂NO₄

Average Molecular Weight

304.12

Monoisotopic Molecular Weight

303.0065132

IUPAC Name

2-{[(3,5-dichlorophenyl)-C-hydroxycarbonimidoyl]oxy}-2-methylbut-3-enoic acid

Traditional Name

2-dco-2-me-butenoate

CAS Registry Number

119209-27-7

SMILES

CC(OC(O)=NC1=CC(Cl)=CC(Cl)=C1)(C=C)C(O)=O

InChI Identifier

InChI=1S/C12H11Cl2NO4/c1-3-12(2,10(16)17)19-11(18)15-9-5-7(13)4-8(14)6-9/h3-6H,1H2,2H3,(H,15,18)(H,16,17)

InChI Key

KTXGWKXVQGCPAR-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as dichlorobenzenes. Dichlorobenzenes are compounds containing a benzene with exactly two chlorine atoms attached to it.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Halobenzenes

Direct Parent

Dichlorobenzenes

Alternative Parents

Substituents

1,3-dichlorobenzene
Aryl chloride
Aryl halide
Carboximidic acid derivative
Carboxylic acid derivative
Carboxylic acid
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Monocarboxylic acid or derivatives
Organic nitrogen compound
Organochloride
Organohalogen compound
Organonitrogen compound
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Carbonyl group
Organic oxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

carbamate ester (CHEBI:34826 )

Functional Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.0069 g/L	ALOGPS
logP	3.09	ALOGPS
logP	4.59	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Acidic)	2.57	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	79.12 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	72.88 m³·mol⁻¹	ChemAxon
Polarizability	27.89 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0245093

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

106610

KEGG Compound ID

C14206

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

119359

PDB ID

Not Available

ChEBI ID

34826

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 2-(((3,5-Dichlorophenyl)carbamoyl)oxy)-2-methyl-3-butenoic acid (CFc000224629)

MOL for CFc000224629 (2-(((3,5-Dichlorophenyl)carbamoyl)oxy)-2-methyl-3-butenoic acid)

3D MOL for CFc000224629 (2-(((3,5-Dichlorophenyl)carbamoyl)oxy)-2-methyl-3-butenoic acid)

3D SDF for CFc000224629 (2-(((3,5-Dichlorophenyl)carbamoyl)oxy)-2-methyl-3-butenoic acid)

3D-SDF for CFc000224629 (2-(((3,5-Dichlorophenyl)carbamoyl)oxy)-2-methyl-3-butenoic acid)

PDB for CFc000224629 (2-(((3,5-Dichlorophenyl)carbamoyl)oxy)-2-methyl-3-butenoic acid)

3D PDB for CFc000224629 (2-(((3,5-Dichlorophenyl)carbamoyl)oxy)-2-methyl-3-butenoic acid)

SMILES for CFc000224629 (2-(((3,5-Dichlorophenyl)carbamoyl)oxy)-2-methyl-3-butenoic acid)

INCHI for CFc000224629 (2-(((3,5-Dichlorophenyl)carbamoyl)oxy)-2-methyl-3-butenoic acid)

Structure for CFc000224629 (2-(((3,5-Dichlorophenyl)carbamoyl)oxy)-2-methyl-3-butenoic acid)

3D Structure for CFc000224629 (2-(((3,5-Dichlorophenyl)carbamoyl)oxy)-2-methyl-3-butenoic acid)