ChemFOnt: Showing chemical card for 2-Hydroxy-4-(3-azidomethylphenyl)-4-oxo-2-butenoic acid (CFc000232716)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 02:02:07 UTC

Chemfont ID

CFc000232716

Molecule Identification

Common Name

2-Hydroxy-4-(3-azidomethylphenyl)-4-oxo-2-butenoic acid

Definition

2-Hydroxy-4-(3-azidomethylphenyl)-4-oxo-2-butenoic acid belongs to the class of organic compounds known as styrenes. These are organic compounds containing an ethenylbenzene moiety. Based on a literature review a significant number of articles have been published on 2-Hydroxy-4-(3-azidomethylphenyl)-4-oxo-2-butenoic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-Hydroxy-4-(3-azidomethylphenyl)-4-oxo-2-butenoate	Generator

Chemical Formula

C₁₁H₉N₃O₄

Average Molecular Weight

247.21

Monoisotopic Molecular Weight

247.059305782

IUPAC Name

4-[3-(azidomethyl)phenyl]-4-hydroxy-2-oxobut-3-enoic acid

Traditional Name

4-[3-(azidomethyl)phenyl]-4-hydroxy-2-oxobut-3-enoic acid

CAS Registry Number

Not Available

SMILES

OC(=O)C(=O)C=C(O)C1=CC(CN=[N+]=[N-])=CC=C1

InChI Identifier

InChI=1S/C11H9N3O4/c12-14-13-6-7-2-1-3-8(4-7)9(15)5-10(16)11(17)18/h1-5,15H,6H2,(H,17,18)

InChI Key

ZIRLWIWYZCQZJW-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as styrenes. These are organic compounds containing an ethenylbenzene moiety.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Styrenes

Direct Parent

Styrenes

Alternative Parents

Substituents

Styrene
Keto acid
Alpha-keto acid
Vinylogous acid
Alpha,beta-unsaturated ketone
Enone
Alpha-hydroxy ketone
Acryloyl-group
Ketone
Azo imide
Azo compound
Monocarboxylic acid or derivatives
Enol
Carboxylic acid
Carboxylic acid derivative
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Carbonyl group
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

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	0.13 g/L	ALOGPS
logP	2.37	ALOGPS
logP	1.72	ChemAxon
logS	-3.3	ALOGPS
pKa (Strongest Acidic)	2.79	ChemAxon
pKa (Strongest Basic)	-6.9	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	104.03 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	63.41 m³·mol⁻¹	ChemAxon
Polarizability	23.06 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

HMDB0253188

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

511335

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 2-Hydroxy-4-(3-azidomethylphenyl)-4-oxo-2-butenoic acid (CFc000232716)

MOL for CFc000232716 (2-Hydroxy-4-(3-azidomethylphenyl)-4-oxo-2-butenoic acid)

3D MOL for CFc000232716 (2-Hydroxy-4-(3-azidomethylphenyl)-4-oxo-2-butenoic acid)

3D SDF for CFc000232716 (2-Hydroxy-4-(3-azidomethylphenyl)-4-oxo-2-butenoic acid)

3D-SDF for CFc000232716 (2-Hydroxy-4-(3-azidomethylphenyl)-4-oxo-2-butenoic acid)

PDB for CFc000232716 (2-Hydroxy-4-(3-azidomethylphenyl)-4-oxo-2-butenoic acid)

3D PDB for CFc000232716 (2-Hydroxy-4-(3-azidomethylphenyl)-4-oxo-2-butenoic acid)

SMILES for CFc000232716 (2-Hydroxy-4-(3-azidomethylphenyl)-4-oxo-2-butenoic acid)

INCHI for CFc000232716 (2-Hydroxy-4-(3-azidomethylphenyl)-4-oxo-2-butenoic acid)

Structure for CFc000232716 (2-Hydroxy-4-(3-azidomethylphenyl)-4-oxo-2-butenoic acid)

3D Structure for CFc000232716 (2-Hydroxy-4-(3-azidomethylphenyl)-4-oxo-2-butenoic acid)