ChemFOnt: Showing chemical card for 5-(Phenylethynyl)furan-2-carboxylic acid (CFc000224068)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 01:46:14 UTC

Chemfont ID

CFc000224068

Molecule Identification

Common Name

5-(Phenylethynyl)furan-2-carboxylic acid

Definition

5-(2-phenylethynyl)furan-2-carboxylic acid belongs to the class of organic compounds known as furoic acids. These are organic compounds containing a furoic acid moiety, with a structure characterized by a furan ring bearing a carboxylic acid group at the C2 or C3 carbon atom. Based on a literature review very few articles have been published on 5-(2-phenylethynyl)furan-2-carboxylic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
5-(2-Phenylethynyl)furan-2-carboxylate	Generator
5-(Phenylethynyl)furan-2-carboxylate	Generator

Chemical Formula

C₁₃H₈O₃

Average Molecular Weight

212.204

Monoisotopic Molecular Weight

212.047344118

IUPAC Name

5-(2-phenylethynyl)furan-2-carboxylic acid

Traditional Name

5-(2-phenylethynyl)furan-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

OC(=O)C1=CC=C(O1)C#CC1=CC=CC=C1

InChI Identifier

InChI=1S/C13H8O3/c14-13(15)12-9-8-11(16-12)7-6-10-4-2-1-3-5-10/h1-5,8-9H,(H,14,15)

InChI Key

HFYACYZCOUYIFR-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as furoic acids. These are organic compounds containing a furoic acid moiety, with a structure characterized by a furan ring bearing a carboxylic acid group at the C2 or C3 carbon atom.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Furans

Sub Class

Furoic acid and derivatives

Direct Parent

Furoic acids

Alternative Parents

Substituents

Furoic acid
Benzenoid
Monocyclic benzene moiety
Heteroaromatic compound
Oxacycle
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic 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	0.052 g/L	ALOGPS
logP	2.78	ALOGPS
logP	2.73	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Acidic)	-4.7	ChemAxon
pKa (Strongest Basic)	4.69	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	50.44 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	53.42 m³·mol⁻¹	ChemAxon
Polarizability	22.29 Å³	ChemAxon
Number of Rings	2	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

HMDB0244532

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

2018783

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 5-(Phenylethynyl)furan-2-carboxylic acid (CFc000224068)

MOL for CFc000224068 (5-(Phenylethynyl)furan-2-carboxylic acid)

3D MOL for CFc000224068 (5-(Phenylethynyl)furan-2-carboxylic acid)

3D SDF for CFc000224068 (5-(Phenylethynyl)furan-2-carboxylic acid)

3D-SDF for CFc000224068 (5-(Phenylethynyl)furan-2-carboxylic acid)

PDB for CFc000224068 (5-(Phenylethynyl)furan-2-carboxylic acid)

3D PDB for CFc000224068 (5-(Phenylethynyl)furan-2-carboxylic acid)

SMILES for CFc000224068 (5-(Phenylethynyl)furan-2-carboxylic acid)

INCHI for CFc000224068 (5-(Phenylethynyl)furan-2-carboxylic acid)

Structure for CFc000224068 (5-(Phenylethynyl)furan-2-carboxylic acid)

3D Structure for CFc000224068 (5-(Phenylethynyl)furan-2-carboxylic acid)