ChemFOnt: Showing chemical card for 4-Tetradecanamidobenzylphosphonic acid (CFc000226121)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 01:50:06 UTC

Chemfont ID

CFc000226121

Molecule Identification

Common Name

4-Tetradecanamidobenzylphosphonic acid

Definition

1096770-84-1 belongs to the class of organic compounds known as anilides. These are organic heterocyclic compounds derived from oxoacids RkE(=O)l(OH)m (l not 0) by replacing an OH group by the NHPh group or derivative formed by ring substitution. Based on a literature review very few articles have been published on 1096770-84-1.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(4-(Tetradecanoylamino)benzyl)phosphonic acid	MeSH
4-Tetradecanamidobenzylphosphonate	Generator

Chemical Formula

C₂₁H₃₆NO₄P

Average Molecular Weight

397.496

Monoisotopic Molecular Weight

397.238195641

IUPAC Name

[(4-tetradecanamidophenyl)methyl]phosphonic acid

Traditional Name

(4-tetradecanamidophenyl)methylphosphonic acid

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCC(=O)NC1=CC=C(CP(O)(O)=O)C=C1

InChI Identifier

InChI=1S/C21H36NO4P/c1-2-3-4-5-6-7-8-9-10-11-12-13-21(23)22-20-16-14-19(15-17-20)18-27(24,25)26/h14-17H,2-13,18H2,1H3,(H,22,23)(H2,24,25,26)

InChI Key

OUXAHVRWFHOKHY-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as anilides. These are organic heterocyclic compounds derived from oxoacids RkE(=O)l(OH)m (l not 0) by replacing an OH group by the NHPh group or derivative formed by ring substitution.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Anilides

Direct Parent

Anilides

Alternative Parents

Substituents

Anilide
N-arylamide
Fatty amide
Fatty acyl
Organophosphonic acid derivative
Organophosphonic acid
Secondary carboxylic acid amide
Carboxamide group
Carboxylic acid derivative
Organic oxygen compound
Carbonyl group
Organic nitrogen compound
Organophosphorus compound
Organooxygen compound
Organonitrogen compound
Hydrocarbon derivative
Organic oxide
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	0.00055 g/L	ALOGPS
logP	5	ALOGPS
logP	5.15	ChemAxon
logS	-5.9	ALOGPS
pKa (Strongest Acidic)	1.73	ChemAxon
pKa (Strongest Basic)	-3.5	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	15	ChemAxon
Refractivity	112.02 m³·mol⁻¹	ChemAxon
Polarizability	46.3 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

21782469

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

44176227

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 4-Tetradecanamidobenzylphosphonic acid (CFc000226121)

MOL for CFc000226121 (4-Tetradecanamidobenzylphosphonic acid)

3D MOL for CFc000226121 (4-Tetradecanamidobenzylphosphonic acid)

3D SDF for CFc000226121 (4-Tetradecanamidobenzylphosphonic acid)

3D-SDF for CFc000226121 (4-Tetradecanamidobenzylphosphonic acid)

PDB for CFc000226121 (4-Tetradecanamidobenzylphosphonic acid)

3D PDB for CFc000226121 (4-Tetradecanamidobenzylphosphonic acid)

SMILES for CFc000226121 (4-Tetradecanamidobenzylphosphonic acid)

INCHI for CFc000226121 (4-Tetradecanamidobenzylphosphonic acid)

Structure for CFc000226121 (4-Tetradecanamidobenzylphosphonic acid)

3D Structure for CFc000226121 (4-Tetradecanamidobenzylphosphonic acid)