ChemFOnt: Showing chemical card for N-(4-Benzyloxybenzyl)acetohydroxamic acid (CFc000234534)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 02:05:29 UTC

Chemfont ID

CFc000234534

Molecule Identification

Common Name

N-(4-Benzyloxybenzyl)acetohydroxamic acid

Definition

N-(4-Benzyloxybenzyl)acetohydroxamic acid, also known as BW A137C, belongs to the class of organic compounds known as phenol ethers. These are aromatic compounds containing an ether group substituted with a benzene ring. Based on a literature review very few articles have been published on N-(4-Benzyloxybenzyl)acetohydroxamic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
N-(4-Benzyloxybenzyl)acetohydroxamate	Generator
BW a137c	MeSH
BWA 137C	MeSH

Chemical Formula

C₁₆H₁₇NO₃

Average Molecular Weight

271.316

Monoisotopic Molecular Weight

271.120843411

IUPAC Name

N-{[4-(benzyloxy)phenyl]methyl}-N-hydroxyacetamide

Traditional Name

N-{[4-(benzyloxy)phenyl]methyl}-N-hydroxyacetamide

CAS Registry Number

Not Available

SMILES

CC(=O)N(O)CC1=CC=C(OCC2=CC=CC=C2)C=C1

InChI Identifier

InChI=1S/C16H17NO3/c1-13(18)17(19)11-14-7-9-16(10-8-14)20-12-15-5-3-2-4-6-15/h2-10,19H,11-12H2,1H3

InChI Key

LWIAYVCOMRXMSJ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenol ethers. These are aromatic compounds containing an ether group substituted with a benzene ring.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Phenol ethers

Sub Class

Not Available

Direct Parent

Phenol ethers

Alternative Parents

Substituents

Phenoxy compound
Phenol ether
Alkyl aryl ether
Monocyclic benzene moiety
Acetamide
Acetohydroxamic acid
Hydroxamic acid
Carboxylic acid derivative
Ether
Organooxygen compound
Organonitrogen compound
Organopnictogen compound
Organic nitrogen compound
Carbonyl group
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
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	0.079 g/L	ALOGPS
logP	2.64	ALOGPS
logP	2.48	ChemAxon
logS	-3.5	ALOGPS
pKa (Strongest Acidic)	8.17	ChemAxon
pKa (Strongest Basic)	-4.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	49.77 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	76.82 m³·mol⁻¹	ChemAxon
Polarizability	29.57 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

HMDB0255009

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

114499

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

129265

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for N-(4-Benzyloxybenzyl)acetohydroxamic acid (CFc000234534)

MOL for CFc000234534 (N-(4-Benzyloxybenzyl)acetohydroxamic acid)

3D MOL for CFc000234534 (N-(4-Benzyloxybenzyl)acetohydroxamic acid)

3D SDF for CFc000234534 (N-(4-Benzyloxybenzyl)acetohydroxamic acid)

3D-SDF for CFc000234534 (N-(4-Benzyloxybenzyl)acetohydroxamic acid)

PDB for CFc000234534 (N-(4-Benzyloxybenzyl)acetohydroxamic acid)

3D PDB for CFc000234534 (N-(4-Benzyloxybenzyl)acetohydroxamic acid)

SMILES for CFc000234534 (N-(4-Benzyloxybenzyl)acetohydroxamic acid)

INCHI for CFc000234534 (N-(4-Benzyloxybenzyl)acetohydroxamic acid)

Structure for CFc000234534 (N-(4-Benzyloxybenzyl)acetohydroxamic acid)

3D Structure for CFc000234534 (N-(4-Benzyloxybenzyl)acetohydroxamic acid)