ChemFOnt: Showing chemical card for (3-{(1r)-3-(3,4-Dimethoxyphenyl)-1-[({(2s)-1-[(2s)-2-(3,4,5-Trimethoxyphenyl)pent-4-Enoyl]piperidin-2-Yl}carbonyl)oxy]propyl}phenoxy)acetic Acid (CFc000232913)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 02:02:29 UTC

Chemfont ID

CFc000232913

Molecule Identification

Common Name

(3-{(1r)-3-(3,4-Dimethoxyphenyl)-1-[({(2s)-1-[(2s)-2-(3,4,5-Trimethoxyphenyl)pent-4-Enoyl]piperidin-2-Yl}carbonyl)oxy]propyl}phenoxy)acetic Acid

Definition

2-{3-[3-(3,4-dimethoxyphenyl)-1-{1-[2-(3,4,5-trimethoxyphenyl)pent-4-enoyl]piperidine-2-carbonyloxy}propyl]phenoxy}acetic acid belongs to the class of organic compounds known as linear 1,3-diarylpropanoids. These are organic compounds with a structure based on a C6-C3-C6 skeleton, where the two benzene rings are not linked together. Based on a literature review very few articles have been published on 2-{3-[3-(3,4-dimethoxyphenyl)-1-{1-[2-(3,4,5-trimethoxyphenyl)pent-4-enoyl]piperidine-2-carbonyloxy}propyl]phenoxy}acetic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-{3-[3-(3,4-dimethoxyphenyl)-1-{1-[2-(3,4,5-trimethoxyphenyl)pent-4-enoyl]piperidine-2-carbonyloxy}propyl]phenoxy}acetate	Generator
(3-{(1R)-3-(3,4-dimethoxyphenyl)-1-[({(2S)-1-[(2S)-2-(3,4,5-trimethoxyphenyl)pent-4-enoyl]piperidin-2-yl}carbonyl)oxy]propyl}phenoxy)acetate	Generator

Chemical Formula

C₃₉H₄₇NO₁₁

Average Molecular Weight

705.801

Monoisotopic Molecular Weight

705.314911337

IUPAC Name

2-{3-[3-(3,4-dimethoxyphenyl)-1-{1-[2-(3,4,5-trimethoxyphenyl)pent-4-enoyl]piperidine-2-carbonyloxy}propyl]phenoxy}acetic acid

Traditional Name

3-[3-(3,4-dimethoxyphenyl)-1-{1-[2-(3,4,5-trimethoxyphenyl)pent-4-enoyl]piperidine-2-carbonyloxy}propyl]phenoxyacetic acid

CAS Registry Number

Not Available

SMILES

COC1=CC(=CC(OC)=C1OC)C(CC=C)C(=O)N1CCCCC1C(=O)OC(CCC1=CC(OC)=C(OC)C=C1)C1=CC(OCC(O)=O)=CC=C1

InChI Identifier

InChI=1S/C39H47NO11/c1-7-11-29(27-22-34(47-4)37(49-6)35(23-27)48-5)38(43)40-19-9-8-14-30(40)39(44)51-31(26-12-10-13-28(21-26)50-24-36(41)42)17-15-25-16-18-32(45-2)33(20-25)46-3/h7,10,12-13,16,18,20-23,29-31H,1,8-9,11,14-15,17,19,24H2,2-6H3,(H,41,42)

InChI Key

GTVAUHXUMYENSK-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as linear 1,3-diarylpropanoids. These are organic compounds with a structure based on a C6-C3-C6 skeleton, where the two benzene rings are not linked together.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Linear 1,3-diarylpropanoids

Sub Class

Not Available

Direct Parent

Linear 1,3-diarylpropanoids

Alternative Parents

Substituents

Linear 1,3-diarylpropanoid
Alpha-amino acid ester
Phenoxyacetate
O-dimethoxybenzene
Dimethoxybenzene
Phenylacetamide
Benzyloxycarbonyl
Alpha-amino acid or derivatives
Piperidinecarboxylic acid
N-acyl-piperidine
Phenoxy compound
Methoxybenzene
Phenol ether
Anisole
Alkyl aryl ether
Benzenoid
Piperidine
Dicarboxylic acid or derivatives
Monocyclic benzene moiety
Tertiary carboxylic acid amide
Carboxylic acid ester
Carboxamide group
Azacycle
Organoheterocyclic compound
Ether
Carboxylic acid
Carboxylic acid derivative
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Carbonyl group
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	0.00084 g/L	ALOGPS
logP	5.22	ALOGPS
logP	5.84	ChemAxon
logS	-5.9	ALOGPS
pKa (Strongest Acidic)	3.44	ChemAxon
pKa (Strongest Basic)	-1.4	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	139.29 Å²	ChemAxon
Rotatable Bond Count	19	ChemAxon
Refractivity	188.66 m³·mol⁻¹	ChemAxon
Polarizability	75.71 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

HMDB0253386

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

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 (3-{(1r)-3-(3,4-Dimethoxyphenyl)-1-[({(2s)-1-[(2s)-2-(3,4,5-Trimethoxyphenyl)pent-4-Enoyl]piperidin-2-Yl}carbonyl)oxy]propyl}phenoxy)acetic Acid (CFc000232913)

MOL for CFc000232913 ((3-{(1r)-3-(3,4-Dimethoxyphenyl)-1-[({(2s)-1-[(2s)-2-(3,4,5-Trimethoxyphenyl)pent-4-Enoyl]piperidin-2-Yl}carbonyl)oxy]propyl}phenoxy)acetic Acid)

3D MOL for CFc000232913 ((3-{(1r)-3-(3,4-Dimethoxyphenyl)-1-[({(2s)-1-[(2s)-2-(3,4,5-Trimethoxyphenyl)pent-4-Enoyl]piperidin-2-Yl}carbonyl)oxy]propyl}phenoxy)acetic Acid)

3D SDF for CFc000232913 ((3-{(1r)-3-(3,4-Dimethoxyphenyl)-1-[({(2s)-1-[(2s)-2-(3,4,5-Trimethoxyphenyl)pent-4-Enoyl]piperidin-2-Yl}carbonyl)oxy]propyl}phenoxy)acetic Acid)

3D-SDF for CFc000232913 ((3-{(1r)-3-(3,4-Dimethoxyphenyl)-1-[({(2s)-1-[(2s)-2-(3,4,5-Trimethoxyphenyl)pent-4-Enoyl]piperidin-2-Yl}carbonyl)oxy]propyl}phenoxy)acetic Acid)

PDB for CFc000232913 ((3-{(1r)-3-(3,4-Dimethoxyphenyl)-1-[({(2s)-1-[(2s)-2-(3,4,5-Trimethoxyphenyl)pent-4-Enoyl]piperidin-2-Yl}carbonyl)oxy]propyl}phenoxy)acetic Acid)

3D PDB for CFc000232913 ((3-{(1r)-3-(3,4-Dimethoxyphenyl)-1-[({(2s)-1-[(2s)-2-(3,4,5-Trimethoxyphenyl)pent-4-Enoyl]piperidin-2-Yl}carbonyl)oxy]propyl}phenoxy)acetic Acid)

SMILES for CFc000232913 ((3-{(1r)-3-(3,4-Dimethoxyphenyl)-1-[({(2s)-1-[(2s)-2-(3,4,5-Trimethoxyphenyl)pent-4-Enoyl]piperidin-2-Yl}carbonyl)oxy]propyl}phenoxy)acetic Acid)

INCHI for CFc000232913 ((3-{(1r)-3-(3,4-Dimethoxyphenyl)-1-[({(2s)-1-[(2s)-2-(3,4,5-Trimethoxyphenyl)pent-4-Enoyl]piperidin-2-Yl}carbonyl)oxy]propyl}phenoxy)acetic Acid)

Structure for CFc000232913 ((3-{(1r)-3-(3,4-Dimethoxyphenyl)-1-[({(2s)-1-[(2s)-2-(3,4,5-Trimethoxyphenyl)pent-4-Enoyl]piperidin-2-Yl}carbonyl)oxy]propyl}phenoxy)acetic Acid)

3D Structure for CFc000232913 ((3-{(1r)-3-(3,4-Dimethoxyphenyl)-1-[({(2s)-1-[(2s)-2-(3,4,5-Trimethoxyphenyl)pent-4-Enoyl]piperidin-2-Yl}carbonyl)oxy]propyl}phenoxy)acetic Acid)