ChemFOnt: Showing chemical card for N-(5-Chlorosalicyloyl)-8-aminocaprylic acid (CFc000239166)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 02:14:01 UTC

Chemfont ID

CFc000239166

Molecule Identification

Common Name

N-(5-Chlorosalicyloyl)-8-aminocaprylic acid

Definition

8-{[(5-chloro-2-hydroxyphenyl)(hydroxy)methylidene]amino}octanoic acid belongs to the class of organic compounds known as salicylamides. These are carboxamide derivatives of salicylic acid. Salicylic acid is the ortho-hydroxylated derivative of benzoic acid. Based on a literature review very few articles have been published on 8-{[(5-chloro-2-hydroxyphenyl)(hydroxy)methylidene]amino}octanoic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
8-{[(5-chloro-2-hydroxyphenyl)(hydroxy)methylidene]amino}octanoate	Generator
N-(5-Chlorosalicyloyl)-8-aminocaprylate	Generator

Chemical Formula

C₁₅H₂₀ClNO₄

Average Molecular Weight

313.78

Monoisotopic Molecular Weight

313.1080858

IUPAC Name

8-[(5-chloro-2-hydroxyphenyl)formamido]octanoic acid

Traditional Name

8-[(5-chloro-2-hydroxyphenyl)formamido]octanoic acid

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C15H20ClNO4/c16-11-7-8-13(18)12(10-11)15(21)17-9-5-3-1-2-4-6-14(19)20/h7-8,10,18H,1-6,9H2,(H,17,21)(H,19,20)

InChI Key

XRTHAPZDZPADIL-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as salicylamides. These are carboxamide derivatives of salicylic acid. Salicylic acid is the ortho-hydroxylated derivative of benzoic acid.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzoic acids and derivatives

Direct Parent

Salicylamides

Alternative Parents

Substituents

Halobenzoic acid or derivatives
3-halobenzoic acid or derivatives
Salicylamide
Benzamide
4-halophenol
Benzoyl
Medium-chain fatty acid
4-chlorophenol
Hydroxy fatty acid
1-hydroxy-2-unsubstituted benzenoid
Halogenated fatty acid
Halobenzene
Chlorobenzene
Phenol
Aryl chloride
Aryl halide
Fatty acyl
Fatty acid
Vinylogous acid
Carboxamide group
Secondary carboxylic acid amide
Carboxylic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Organonitrogen compound
Organic nitrogen compound
Organooxygen compound
Carbonyl group
Hydrocarbon derivative
Organic oxide
Organochloride
Organohalogen compound
Organic oxygen compound
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	0.016 g/L	ALOGPS
logP	3.01	ALOGPS
logP	3.78	ChemAxon
logS	-4.3	ALOGPS
pKa (Strongest Acidic)	4.93	ChemAxon
pKa (Strongest Basic)	-1.3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	86.63 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	80.76 m³·mol⁻¹	ChemAxon
Polarizability	33.46 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

HMDB0259649

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

8015534

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 N-(5-Chlorosalicyloyl)-8-aminocaprylic acid (CFc000239166)

MOL for CFc000239166 (N-(5-Chlorosalicyloyl)-8-aminocaprylic acid)

3D MOL for CFc000239166 (N-(5-Chlorosalicyloyl)-8-aminocaprylic acid)

3D SDF for CFc000239166 (N-(5-Chlorosalicyloyl)-8-aminocaprylic acid)

3D-SDF for CFc000239166 (N-(5-Chlorosalicyloyl)-8-aminocaprylic acid)

PDB for CFc000239166 (N-(5-Chlorosalicyloyl)-8-aminocaprylic acid)

3D PDB for CFc000239166 (N-(5-Chlorosalicyloyl)-8-aminocaprylic acid)

SMILES for CFc000239166 (N-(5-Chlorosalicyloyl)-8-aminocaprylic acid)

INCHI for CFc000239166 (N-(5-Chlorosalicyloyl)-8-aminocaprylic acid)

Structure for CFc000239166 (N-(5-Chlorosalicyloyl)-8-aminocaprylic acid)

3D Structure for CFc000239166 (N-(5-Chlorosalicyloyl)-8-aminocaprylic acid)