ChemFOnt: Showing chemical card for 4-[[1-(4-Tert-Butylphenyl)-5-oxo-3-pyrrolidinyl]methoxy]benzoic acid (CFc000237589)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 02:11:04 UTC

Chemfont ID

CFc000237589

Molecule Identification

Common Name

4-[[1-(4-Tert-Butylphenyl)-5-oxo-3-pyrrolidinyl]methoxy]benzoic acid

Definition

SCHEMBL6036880 belongs to the class of organic compounds known as phenylpyrrolidines. These are polycyclic aromatic compounds containing a benzene ring linked to a pyrrolidine ring through a CC or CN bond. Pyrrolidine is a five-membered saturated aliphatic heterocycle with one nitrogen atom and four carbon atoms. Based on a literature review very few articles have been published on SCHEMBL6036880.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
4-[[1-(4-Tert-butylphenyl)-5-oxo-3-pyrrolidinyl]methoxy]benzoate	Generator
4-{[1-(4-tert-butylphenyl)-5-oxopyrrolidin-3-yl]methoxy}benzoate	Generator

Chemical Formula

C₂₂H₂₅NO₄

Average Molecular Weight

367.445

Monoisotopic Molecular Weight

367.178358289

IUPAC Name

4-{[1-(4-tert-butylphenyl)-5-oxopyrrolidin-3-yl]methoxy}benzoic acid

Traditional Name

4-{[1-(4-tert-butylphenyl)-5-oxopyrrolidin-3-yl]methoxy}benzoic acid

CAS Registry Number

Not Available

SMILES

CC(C)(C)C1=CC=C(C=C1)N1CC(COC2=CC=C(C=C2)C(O)=O)CC1=O

InChI Identifier

InChI=1S/C22H25NO4/c1-22(2,3)17-6-8-18(9-7-17)23-13-15(12-20(23)24)14-27-19-10-4-16(5-11-19)21(25)26/h4-11,15H,12-14H2,1-3H3,(H,25,26)

InChI Key

YZADMDZNVOBYGR-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenylpyrrolidines. These are polycyclic aromatic compounds containing a benzene ring linked to a pyrrolidine ring through a CC or CN bond. Pyrrolidine is a five-membered saturated aliphatic heterocycle with one nitrogen atom and four carbon atoms.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Pyrrolidines

Sub Class

Phenylpyrrolidines

Direct Parent

Phenylpyrrolidines

Alternative Parents

Substituents

1-phenylpyrrolidine
Benzoic acid or derivatives
Benzoic acid
Phenylpropane
Phenoxy compound
Benzoyl
Phenol ether
Alkyl aryl ether
Monocyclic benzene moiety
Benzenoid
Pyrrolidone
2-pyrrolidone
Tertiary carboxylic acid amide
Pyrrole
Lactam
Carboxamide group
Azacycle
Ether
Carboxylic acid
Carboxylic acid derivative
Organooxygen compound
Organonitrogen compound
Carbonyl group
Hydrocarbon derivative
Organic oxide
Organic nitrogen compound
Organic oxygen compound
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	0.012 g/L	ALOGPS
logP	4.06	ALOGPS
logP	3.81	ChemAxon
logS	-4.5	ALOGPS
pKa (Strongest Acidic)	4.36	ChemAxon
pKa (Strongest Basic)	-3.5	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	66.84 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	103.42 m³·mol⁻¹	ChemAxon
Polarizability	40.91 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

HMDB0258065

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

8039715

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

9864021

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 4-[[1-(4-Tert-Butylphenyl)-5-oxo-3-pyrrolidinyl]methoxy]benzoic acid (CFc000237589)

MOL for CFc000237589 (4-[[1-(4-Tert-Butylphenyl)-5-oxo-3-pyrrolidinyl]methoxy]benzoic acid)

3D MOL for CFc000237589 (4-[[1-(4-Tert-Butylphenyl)-5-oxo-3-pyrrolidinyl]methoxy]benzoic acid)

3D SDF for CFc000237589 (4-[[1-(4-Tert-Butylphenyl)-5-oxo-3-pyrrolidinyl]methoxy]benzoic acid)

3D-SDF for CFc000237589 (4-[[1-(4-Tert-Butylphenyl)-5-oxo-3-pyrrolidinyl]methoxy]benzoic acid)

PDB for CFc000237589 (4-[[1-(4-Tert-Butylphenyl)-5-oxo-3-pyrrolidinyl]methoxy]benzoic acid)

3D PDB for CFc000237589 (4-[[1-(4-Tert-Butylphenyl)-5-oxo-3-pyrrolidinyl]methoxy]benzoic acid)

SMILES for CFc000237589 (4-[[1-(4-Tert-Butylphenyl)-5-oxo-3-pyrrolidinyl]methoxy]benzoic acid)

INCHI for CFc000237589 (4-[[1-(4-Tert-Butylphenyl)-5-oxo-3-pyrrolidinyl]methoxy]benzoic acid)

Structure for CFc000237589 (4-[[1-(4-Tert-Butylphenyl)-5-oxo-3-pyrrolidinyl]methoxy]benzoic acid)

3D Structure for CFc000237589 (4-[[1-(4-Tert-Butylphenyl)-5-oxo-3-pyrrolidinyl]methoxy]benzoic acid)