ChemFOnt: Showing chemical card for Benzeneacetic acid, 4-(2-(diethylamino)-2-oxoethoxy)-3-ethoxy-, propyl ester (CFc000238972)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 02:13:39 UTC

Chemfont ID

CFc000238972

Molecule Identification

Common Name

Benzeneacetic acid, 4-(2-(diethylamino)-2-oxoethoxy)-3-ethoxy-, propyl ester

Definition

AZD-3043 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 AZD-3043.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Propyl 2-{4-[(diethylcarbamoyl)methoxy]-3-ethoxyphenyl}acetic acid	Generator

Chemical Formula

C₁₉H₂₉NO₅

Average Molecular Weight

351.443

Monoisotopic Molecular Weight

351.204573038

IUPAC Name

propyl 2-{4-[(diethylcarbamoyl)methoxy]-3-ethoxyphenyl}acetate

Traditional Name

propyl {4-[(diethylcarbamoyl)methoxy]-3-ethoxyphenyl}acetate

CAS Registry Number

Not Available

SMILES

CCCOC(=O)CC1=CC=C(OCC(=O)N(CC)CC)C(OCC)=C1

InChI Identifier

InChI=1S/C19H29NO5/c1-5-11-24-19(22)13-15-9-10-16(17(12-15)23-8-4)25-14-18(21)20(6-2)7-3/h9-10,12H,5-8,11,13-14H2,1-4H3

InChI Key

QPUVKSKJCNGSGT-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
Tertiary carboxylic acid amide
Carboxamide group
Carboxylic acid ester
Carboxylic acid derivative
Ether
Monocarboxylic acid or derivatives
Organic nitrogen compound
Organonitrogen compound
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Carbonyl group
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	0.13 g/L	ALOGPS
logP	3.39	ALOGPS
logP	2.51	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Acidic)	16.59	ChemAxon
pKa (Strongest Basic)	-4.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	65.07 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	96.28 m³·mol⁻¹	ChemAxon
Polarizability	39.89 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

HMDB0259453

DrugBank ID

DB12576

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

8462303

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 Benzeneacetic acid, 4-(2-(diethylamino)-2-oxoethoxy)-3-ethoxy-, propyl ester (CFc000238972)

MOL for CFc000238972 (Benzeneacetic acid, 4-(2-(diethylamino)-2-oxoethoxy)-3-ethoxy-, propyl ester)

3D MOL for CFc000238972 (Benzeneacetic acid, 4-(2-(diethylamino)-2-oxoethoxy)-3-ethoxy-, propyl ester)

3D SDF for CFc000238972 (Benzeneacetic acid, 4-(2-(diethylamino)-2-oxoethoxy)-3-ethoxy-, propyl ester)

3D-SDF for CFc000238972 (Benzeneacetic acid, 4-(2-(diethylamino)-2-oxoethoxy)-3-ethoxy-, propyl ester)

PDB for CFc000238972 (Benzeneacetic acid, 4-(2-(diethylamino)-2-oxoethoxy)-3-ethoxy-, propyl ester)

3D PDB for CFc000238972 (Benzeneacetic acid, 4-(2-(diethylamino)-2-oxoethoxy)-3-ethoxy-, propyl ester)

SMILES for CFc000238972 (Benzeneacetic acid, 4-(2-(diethylamino)-2-oxoethoxy)-3-ethoxy-, propyl ester)

INCHI for CFc000238972 (Benzeneacetic acid, 4-(2-(diethylamino)-2-oxoethoxy)-3-ethoxy-, propyl ester)

Structure for CFc000238972 (Benzeneacetic acid, 4-(2-(diethylamino)-2-oxoethoxy)-3-ethoxy-, propyl ester)

3D Structure for CFc000238972 (Benzeneacetic acid, 4-(2-(diethylamino)-2-oxoethoxy)-3-ethoxy-, propyl ester)