ChemFOnt: Showing chemical card for [(3-Hexyl-4-methyl-2-oxo-2H-chromen-7-yl)oxy]acetic acid (CFc000226210)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 01:50:16 UTC

Chemfont ID

CFc000226210

Molecule Identification

Common Name

[(3-Hexyl-4-methyl-2-oxo-2H-chromen-7-yl)oxy]acetic acid

Definition

438030-04-7 belongs to the class of organic compounds known as coumarins and derivatives. These are polycyclic aromatic compounds containing a 1-benzopyran moiety with a ketone group at the C2 carbon atom (1-benzopyran-2-one). Based on a literature review very few articles have been published on 438030-04-7.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
[(3-Hexyl-4-methyl-2-oxo-2H-chromen-7-yl)oxy]acetate	Generator

Chemical Formula

C₁₈H₂₂O₅

Average Molecular Weight

318.369

Monoisotopic Molecular Weight

318.146723808

IUPAC Name

2-[(3-hexyl-4-methyl-2-oxo-2H-chromen-7-yl)oxy]acetic acid

Traditional Name

[(3-hexyl-4-methyl-2-oxochromen-7-yl)oxy]acetic acid

CAS Registry Number

Not Available

SMILES

CCCCCCC1=C(C)C2=C(OC1=O)C=C(OCC(O)=O)C=C2

InChI Identifier

InChI=1S/C18H22O5/c1-3-4-5-6-7-15-12(2)14-9-8-13(22-11-17(19)20)10-16(14)23-18(15)21/h8-10H,3-7,11H2,1-2H3,(H,19,20)

InChI Key

RLKNMGYLNXTJGA-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as coumarins and derivatives. These are polycyclic aromatic compounds containing a 1-benzopyran moiety with a ketone group at the C2 carbon atom (1-benzopyran-2-one).

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Coumarins and derivatives

Sub Class

Not Available

Direct Parent

Coumarins and derivatives

Alternative Parents

Substituents

Coumarin
Phenoxyacetate
Benzopyran
1-benzopyran
Phenol ether
Alkyl aryl ether
Pyranone
Pyran
Benzenoid
Heteroaromatic compound
Lactone
Organoheterocyclic compound
Oxacycle
Monocarboxylic acid or derivatives
Ether
Carboxylic acid
Carboxylic acid derivative
Organooxygen compound
Hydrocarbon derivative
Carbonyl group
Organic oxide
Organic oxygen compound
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	0.014 g/L	ALOGPS
logP	3.38	ALOGPS
logP	4.02	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	3.11	ChemAxon
pKa (Strongest Basic)	-4.9	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	72.83 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	85.74 m³·mol⁻¹	ChemAxon
Polarizability	35.35 Å³	ChemAxon
Number of Rings	2	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

HMDB0246674

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

20202833

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

22330991

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for [(3-Hexyl-4-methyl-2-oxo-2H-chromen-7-yl)oxy]acetic acid (CFc000226210)

MOL for CFc000226210 ([(3-Hexyl-4-methyl-2-oxo-2H-chromen-7-yl)oxy]acetic acid)

3D MOL for CFc000226210 ([(3-Hexyl-4-methyl-2-oxo-2H-chromen-7-yl)oxy]acetic acid)

3D SDF for CFc000226210 ([(3-Hexyl-4-methyl-2-oxo-2H-chromen-7-yl)oxy]acetic acid)

3D-SDF for CFc000226210 ([(3-Hexyl-4-methyl-2-oxo-2H-chromen-7-yl)oxy]acetic acid)

PDB for CFc000226210 ([(3-Hexyl-4-methyl-2-oxo-2H-chromen-7-yl)oxy]acetic acid)

3D PDB for CFc000226210 ([(3-Hexyl-4-methyl-2-oxo-2H-chromen-7-yl)oxy]acetic acid)

SMILES for CFc000226210 ([(3-Hexyl-4-methyl-2-oxo-2H-chromen-7-yl)oxy]acetic acid)

INCHI for CFc000226210 ([(3-Hexyl-4-methyl-2-oxo-2H-chromen-7-yl)oxy]acetic acid)

Structure for CFc000226210 ([(3-Hexyl-4-methyl-2-oxo-2H-chromen-7-yl)oxy]acetic acid)

3D Structure for CFc000226210 ([(3-Hexyl-4-methyl-2-oxo-2H-chromen-7-yl)oxy]acetic acid)