ChemFOnt: Showing chemical card for 1H-Indene-2-carboxylic acid, 1-(1,3-benzodioxol-5-yl)-3-(2-(carboxymethoxy)-4-methoxyphenyl)-2,3-dihydro-5-propoxy-, (1S,2R,3S)- (CFc000237044)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 02:10:05 UTC

Chemfont ID

CFc000237044

Molecule Identification

Common Name

1H-Indene-2-carboxylic acid, 1-(1,3-benzodioxol-5-yl)-3-(2-(carboxymethoxy)-4-methoxyphenyl)-2,3-dihydro-5-propoxy-, (1S,2R,3S)-

Definition

1H-Indene-2-carboxylic acid, 1-(1,3-benzodioxol-5-yl)-3-(2-(carboxymethoxy)-4-methoxyphenyl)-2,3-dihydro-5-propoxy-, (1S,2R,3S)-, also known as 1-(2H-1,3-benzodioxol-5-yl)-3-[2-(carboxymethoxy)-4-methoxyphenyl]-5-propoxy-2,3-dihydro-1H-indene-2-carboxylate, belongs to the class of organic compounds known as phenoxyacetic acid derivatives. Phenoxyacetic acid derivatives are compounds containing an anisole where the methane group is linked to an acetic acid or a derivative. Based on a literature review a significant number of articles have been published on 1H-Indene-2-carboxylic acid, 1-(1,3-benzodioxol-5-yl)-3-(2-(carboxymethoxy)-4-methoxyphenyl)-2,3-dihydro-5-propoxy-, (1S,2R,3S)-.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
1-(2H-1,3-Benzodioxol-5-yl)-3-[2-(carboxymethoxy)-4-methoxyphenyl]-5-propoxy-2,3-dihydro-1H-indene-2-carboxylate	HMDB

Chemical Formula

C₂₉H₂₈O₉

Average Molecular Weight

520.534

Monoisotopic Molecular Weight

520.173332482

IUPAC Name

1-(2H-1,3-benzodioxol-5-yl)-3-[2-(carboxymethoxy)-4-methoxyphenyl]-5-propoxy-2,3-dihydro-1H-indene-2-carboxylic acid

Traditional Name

1-(2H-1,3-benzodioxol-5-yl)-3-[2-(carboxymethoxy)-4-methoxyphenyl]-5-propoxy-2,3-dihydro-1H-indene-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

CCCOC1=CC2=C(C=C1)C(C(C2C1=C(OCC(O)=O)C=C(OC)C=C1)C(O)=O)C1=CC2=C(OCO2)C=C1

InChI Identifier

InChI=1S/C29H28O9/c1-3-10-35-18-6-7-19-21(12-18)27(20-8-5-17(34-2)13-23(20)36-14-25(30)31)28(29(32)33)26(19)16-4-9-22-24(11-16)38-15-37-22/h4-9,11-13,26-28H,3,10,14-15H2,1-2H3,(H,30,31)(H,32,33)

InChI Key

UUAVCCWBNUITBB-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenoxyacetic acid derivatives. Phenoxyacetic acid derivatives are compounds containing an anisole where the methane group is linked to an acetic acid or a derivative.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Phenoxyacetic acid derivatives

Direct Parent

Phenoxyacetic acid derivatives

Alternative Parents

Substituents

Phenoxyacetate
Benzodioxole
Indane
Anisole
Phenoxy compound
Phenol ether
Methoxybenzene
Alkyl aryl ether
Dicarboxylic acid or derivatives
Acetal
Ether
Carboxylic acid
Carboxylic acid derivative
Organoheterocyclic compound
Oxacycle
Organic oxide
Organooxygen compound
Organic oxygen compound
Carbonyl group
Hydrocarbon derivative
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	0.004 g/L	ALOGPS
logP	4.2	ALOGPS
logP	4.55	ChemAxon
logS	-5.1	ALOGPS
pKa (Strongest Acidic)	3.06	ChemAxon
pKa (Strongest Basic)	-4.3	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	120.75 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	134.98 m³·mol⁻¹	ChemAxon
Polarizability	54.48 Å³	ChemAxon
Number of Rings	5	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

HMDB0257520

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

13414485

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

18427648

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 1H-Indene-2-carboxylic acid, 1-(1,3-benzodioxol-5-yl)-3-(2-(carboxymethoxy)-4-methoxyphenyl)-2,3-dihydro-5-propoxy-, (1S,2R,3S)- (CFc000237044)

MOL for CFc000237044 (1H-Indene-2-carboxylic acid, 1-(1,3-benzodioxol-5-yl)-3-(2-(carboxymethoxy)-4-methoxyphenyl)-2,3-dihydro-5-propoxy-, (1S,2R,3S)-)

3D MOL for CFc000237044 (1H-Indene-2-carboxylic acid, 1-(1,3-benzodioxol-5-yl)-3-(2-(carboxymethoxy)-4-methoxyphenyl)-2,3-dihydro-5-propoxy-, (1S,2R,3S)-)

3D SDF for CFc000237044 (1H-Indene-2-carboxylic acid, 1-(1,3-benzodioxol-5-yl)-3-(2-(carboxymethoxy)-4-methoxyphenyl)-2,3-dihydro-5-propoxy-, (1S,2R,3S)-)

3D-SDF for CFc000237044 (1H-Indene-2-carboxylic acid, 1-(1,3-benzodioxol-5-yl)-3-(2-(carboxymethoxy)-4-methoxyphenyl)-2,3-dihydro-5-propoxy-, (1S,2R,3S)-)

PDB for CFc000237044 (1H-Indene-2-carboxylic acid, 1-(1,3-benzodioxol-5-yl)-3-(2-(carboxymethoxy)-4-methoxyphenyl)-2,3-dihydro-5-propoxy-, (1S,2R,3S)-)

3D PDB for CFc000237044 (1H-Indene-2-carboxylic acid, 1-(1,3-benzodioxol-5-yl)-3-(2-(carboxymethoxy)-4-methoxyphenyl)-2,3-dihydro-5-propoxy-, (1S,2R,3S)-)

SMILES for CFc000237044 (1H-Indene-2-carboxylic acid, 1-(1,3-benzodioxol-5-yl)-3-(2-(carboxymethoxy)-4-methoxyphenyl)-2,3-dihydro-5-propoxy-, (1S,2R,3S)-)

INCHI for CFc000237044 (1H-Indene-2-carboxylic acid, 1-(1,3-benzodioxol-5-yl)-3-(2-(carboxymethoxy)-4-methoxyphenyl)-2,3-dihydro-5-propoxy-, (1S,2R,3S)-)

Structure for CFc000237044 (1H-Indene-2-carboxylic acid, 1-(1,3-benzodioxol-5-yl)-3-(2-(carboxymethoxy)-4-methoxyphenyl)-2,3-dihydro-5-propoxy-, (1S,2R,3S)-)

3D Structure for CFc000237044 (1H-Indene-2-carboxylic acid, 1-(1,3-benzodioxol-5-yl)-3-(2-(carboxymethoxy)-4-methoxyphenyl)-2,3-dihydro-5-propoxy-, (1S,2R,3S)-)