ChemFOnt: Showing chemical card for 2-(2-(4-Phenoxy-2-propylphenoxy)ethyl)indole-5-acetic acid (CFc000233712)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 02:03:58 UTC

Chemfont ID

CFc000233712

Molecule Identification

Common Name

2-(2-(4-Phenoxy-2-propylphenoxy)ethyl)indole-5-acetic acid

Definition

COOH, also known as 2-pppe-iaa or ppeia CPD, belongs to the class of organic compounds known as diphenylethers. These are aromatic compounds containing two benzene rings linked to each other through an ether group. Based on a literature review a significant number of articles have been published on COOH.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-PPPE-iaa	MeSH
2-(2-(4-Phenoxy-2-propylphenoxy)ethyl)indole-5-acetic acid	MeSH
PPEIA CPD	MeSH
2-(2-(4-Phenoxy-2-propylphenoxy)ethyl)indole-5-acetate	Generator

Chemical Formula

C₂₇H₂₇NO₄

Average Molecular Weight

429.516

Monoisotopic Molecular Weight

429.194008353

IUPAC Name

2-{2-[2-(4-phenoxy-2-propylphenoxy)ethyl]-1H-indol-5-yl}acetic acid

Traditional Name

{2-[2-(4-phenoxy-2-propylphenoxy)ethyl]-1H-indol-5-yl}acetic acid

CAS Registry Number

Not Available

SMILES

CCCC1=C(OCCC2=CC3=C(N2)C=CC(CC(O)=O)=C3)C=CC(OC2=CC=CC=C2)=C1

InChI Identifier

InChI=1S/C27H27NO4/c1-2-6-20-18-24(32-23-7-4-3-5-8-23)10-12-26(20)31-14-13-22-17-21-15-19(16-27(29)30)9-11-25(21)28-22/h3-5,7-12,15,17-18,28H,2,6,13-14,16H2,1H3,(H,29,30)

InChI Key

DFFOSEJNFZUOSK-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as diphenylethers. These are aromatic compounds containing two benzene rings linked to each other through an ether group.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Diphenylethers

Direct Parent

Diphenylethers

Alternative Parents

Substituents

Diphenylether
Indolyl carboxylic acid derivative
Diaryl ether
Indole
Indole or derivatives
Phenylpropane
Phenoxy compound
Phenol ether
Alkyl aryl ether
Substituted pyrrole
Heteroaromatic compound
Pyrrole
Azacycle
Monocarboxylic acid or derivatives
Ether
Carboxylic acid
Carboxylic acid derivative
Organoheterocyclic compound
Organooxygen compound
Organonitrogen compound
Organic nitrogen compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Carbonyl group
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic 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	0.00016 g/L	ALOGPS
logP	6.25	ALOGPS
logP	6.16	ChemAxon
logS	-6.4	ALOGPS
pKa (Strongest Acidic)	4.49	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	71.55 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	124.75 m³·mol⁻¹	ChemAxon
Polarizability	47.04 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

HMDB0254187

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

C00030537

Chemspider ID

8201220

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Carboxylic acid

METLIN ID

Not Available

PubChem Compound

10025649

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 2-(2-(4-Phenoxy-2-propylphenoxy)ethyl)indole-5-acetic acid (CFc000233712)

MOL for CFc000233712 (2-(2-(4-Phenoxy-2-propylphenoxy)ethyl)indole-5-acetic acid)

3D MOL for CFc000233712 (2-(2-(4-Phenoxy-2-propylphenoxy)ethyl)indole-5-acetic acid)

3D SDF for CFc000233712 (2-(2-(4-Phenoxy-2-propylphenoxy)ethyl)indole-5-acetic acid)

3D-SDF for CFc000233712 (2-(2-(4-Phenoxy-2-propylphenoxy)ethyl)indole-5-acetic acid)

PDB for CFc000233712 (2-(2-(4-Phenoxy-2-propylphenoxy)ethyl)indole-5-acetic acid)

3D PDB for CFc000233712 (2-(2-(4-Phenoxy-2-propylphenoxy)ethyl)indole-5-acetic acid)

SMILES for CFc000233712 (2-(2-(4-Phenoxy-2-propylphenoxy)ethyl)indole-5-acetic acid)

INCHI for CFc000233712 (2-(2-(4-Phenoxy-2-propylphenoxy)ethyl)indole-5-acetic acid)

Structure for CFc000233712 (2-(2-(4-Phenoxy-2-propylphenoxy)ethyl)indole-5-acetic acid)

3D Structure for CFc000233712 (2-(2-(4-Phenoxy-2-propylphenoxy)ethyl)indole-5-acetic acid)