ChemFOnt: Showing chemical card for 2-(4-((5-Chloro-3-fluoro-2-pyridinyl)oxy)phenoxy)propanoic acid 2-propyn-1-yl ester (CFc000223854)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 01:45:51 UTC

Chemfont ID

CFc000223854

Molecule Identification

Common Name

2-(4-((5-Chloro-3-fluoro-2-pyridinyl)oxy)phenoxy)propanoic acid 2-propyn-1-yl ester

Definition

105511-96-4 belongs to the class of organic compounds known as 2-phenoxypropionic acid esters. These are aromatic compounds hat contain a phenol ether attached to the C2-atom of a phenylpropionic acid ester. Based on a literature review very few articles have been published on 105511-96-4.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-(4-((5-Chloro-3-fluoro-2-pyridinyl)oxy)phenoxy)propanoate 2-propyn-1-yl ester	Generator
Prop-2-yn-1-yl 2-{4-[(5-chloro-3-fluoropyridin-2-yl)oxy]phenoxy}propanoic acid	Generator

Chemical Formula

C₁₇H₁₃ClFNO₄

Average Molecular Weight

349.74

Monoisotopic Molecular Weight

349.0517138

IUPAC Name

prop-2-yn-1-yl 2-{4-[(5-chloro-3-fluoropyridin-2-yl)oxy]phenoxy}propanoate

Traditional Name

clodinafop-propargyl

CAS Registry Number

Not Available

SMILES

CC(OC1=CC=C(OC2=NC=C(Cl)C=C2F)C=C1)C(=O)OCC#C

InChI Identifier

InChI=1S/C17H13ClFNO4/c1-3-8-22-17(21)11(2)23-13-4-6-14(7-5-13)24-16-15(19)9-12(18)10-20-16/h1,4-7,9-11H,8H2,2H3

InChI Key

JBDHZKLJNAIJNC-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 2-phenoxypropionic acid esters. These are aromatic compounds hat contain a phenol ether attached to the C2-atom of a phenylpropionic acid ester.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

2-phenoxypropionic acid esters

Direct Parent

2-phenoxypropionic acid esters

Alternative Parents

Substituents

2-phenoxypropionic acid ester
Diaryl ether
Phenoxyacetate
Phenoxy compound
Phenol ether
Polyhalopyridine
Alkyl aryl ether
Aryl chloride
Aryl fluoride
Aryl halide
Pyridine
Heteroaromatic compound
Carboxylic acid ester
Organoheterocyclic compound
Acetylide
Carboxylic acid derivative
Ether
Monocarboxylic acid or derivatives
Azacycle
Organohalogen compound
Organopnictogen compound
Organic oxide
Organic nitrogen compound
Organic oxygen compound
Organochloride
Organofluoride
Organonitrogen compound
Organooxygen compound
Hydrocarbon derivative
Carbonyl group
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	0.0064 g/L	ALOGPS
logP	3.68	ALOGPS
logP	3.86	ChemAxon
logS	-4.7	ALOGPS
pKa (Strongest Basic)	-2.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	57.65 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	84.87 m³·mol⁻¹	ChemAxon
Polarizability	32.69 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

HMDB0250337

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

5291880

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

6916151

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 2-(4-((5-Chloro-3-fluoro-2-pyridinyl)oxy)phenoxy)propanoic acid 2-propyn-1-yl ester (CFc000223854)

MOL for CFc000223854 (2-(4-((5-Chloro-3-fluoro-2-pyridinyl)oxy)phenoxy)propanoic acid 2-propyn-1-yl ester)

3D MOL for CFc000223854 (2-(4-((5-Chloro-3-fluoro-2-pyridinyl)oxy)phenoxy)propanoic acid 2-propyn-1-yl ester)

3D SDF for CFc000223854 (2-(4-((5-Chloro-3-fluoro-2-pyridinyl)oxy)phenoxy)propanoic acid 2-propyn-1-yl ester)

3D-SDF for CFc000223854 (2-(4-((5-Chloro-3-fluoro-2-pyridinyl)oxy)phenoxy)propanoic acid 2-propyn-1-yl ester)

PDB for CFc000223854 (2-(4-((5-Chloro-3-fluoro-2-pyridinyl)oxy)phenoxy)propanoic acid 2-propyn-1-yl ester)

3D PDB for CFc000223854 (2-(4-((5-Chloro-3-fluoro-2-pyridinyl)oxy)phenoxy)propanoic acid 2-propyn-1-yl ester)

SMILES for CFc000223854 (2-(4-((5-Chloro-3-fluoro-2-pyridinyl)oxy)phenoxy)propanoic acid 2-propyn-1-yl ester)

INCHI for CFc000223854 (2-(4-((5-Chloro-3-fluoro-2-pyridinyl)oxy)phenoxy)propanoic acid 2-propyn-1-yl ester)

Structure for CFc000223854 (2-(4-((5-Chloro-3-fluoro-2-pyridinyl)oxy)phenoxy)propanoic acid 2-propyn-1-yl ester)

3D Structure for CFc000223854 (2-(4-((5-Chloro-3-fluoro-2-pyridinyl)oxy)phenoxy)propanoic acid 2-propyn-1-yl ester)