ChemFOnt: Showing chemical card for 6-(2-(2-Chlorophenyl-4-hydroxyphenyl)-1,3-dioxan-5-yl)hexenoic acid (CFc000232890)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 02:02:27 UTC

Chemfont ID

CFc000232890

Molecule Identification

Common Name

6-(2-(2-Chlorophenyl-4-hydroxyphenyl)-1,3-dioxan-5-yl)hexenoic acid

Definition

(Z)-6-[(2S,4S,5R)-2-(2-Chlorophenyl)-4-(2-hydroxyphenyl)-1,3-dioxan-5-yl]hex-4-enoic acid belongs to the class of organic compounds known as medium-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 4 and 12 carbon atoms. Based on a literature review very few articles have been published on (Z)-6-[(2S,4S,5R)-2-(2-Chlorophenyl)-4-(2-hydroxyphenyl)-1,3-dioxan-5-yl]hex-4-enoic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(Z)-6-[(2S,4S,5R)-2-(2-Chlorophenyl)-4-(2-hydroxyphenyl)-1,3-dioxan-5-yl]hex-4-enoate	Generator
6-[2-(2-Chlorophenyl)-4-(2-hydroxyphenyl)-1,3-dioxan-5-yl]hex-4-enoate	HMDB
6-(2-(2-Chlorophenyl-4-hydroxyphenyl)-1,3-dioxan-5-yl)hexenoic acid	HMDB

Chemical Formula

C₂₂H₂₃ClO₅

Average Molecular Weight

402.87

Monoisotopic Molecular Weight

402.1234015

IUPAC Name

6-[2-(2-chlorophenyl)-4-(2-hydroxyphenyl)-1,3-dioxan-5-yl]hex-4-enoic acid

Traditional Name

6-[2-(2-chlorophenyl)-4-(2-hydroxyphenyl)-1,3-dioxan-5-yl]hex-4-enoic acid

CAS Registry Number

Not Available

SMILES

OC(=O)CCC=CCC1COC(OC1C1=CC=CC=C1O)C1=CC=CC=C1Cl

InChI Identifier

InChI=1S/C22H23ClO5/c23-18-11-6-4-9-16(18)22-27-14-15(8-2-1-3-13-20(25)26)21(28-22)17-10-5-7-12-19(17)24/h1-2,4-7,9-12,15,21-22,24H,3,8,13-14H2,(H,25,26)

InChI Key

WHUIENZXNGAHQI-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as medium-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 4 and 12 carbon atoms.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acids and conjugates

Direct Parent

Medium-chain fatty acids

Alternative Parents

Substituents

Medium-chain fatty acid
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Chlorobenzene
Phenol
Halobenzene
Halogenated fatty acid
Heterocyclic fatty acid
Hydroxy fatty acid
Meta-dioxane
Aryl chloride
Aryl halide
Monocyclic benzene moiety
Benzenoid
Unsaturated fatty acid
Acetal
Oxacycle
Carboxylic acid derivative
Carboxylic acid
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Carbonyl group
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organochloride
Organohalogen 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	0.0047 g/L	ALOGPS
logP	4.69	ALOGPS
logP	5.12	ChemAxon
logS	-4.9	ALOGPS
pKa (Strongest Acidic)	4.03	ChemAxon
pKa (Strongest Basic)	-4.1	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	75.99 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	107.57 m³·mol⁻¹	ChemAxon
Polarizability	42.34 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

HMDB0249966

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

3534928

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

4330476

PDB ID

Not Available

ChEBI ID

91944

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 6-(2-(2-Chlorophenyl-4-hydroxyphenyl)-1,3-dioxan-5-yl)hexenoic acid (CFc000232890)

MOL for CFc000232890 (6-(2-(2-Chlorophenyl-4-hydroxyphenyl)-1,3-dioxan-5-yl)hexenoic acid)

3D MOL for CFc000232890 (6-(2-(2-Chlorophenyl-4-hydroxyphenyl)-1,3-dioxan-5-yl)hexenoic acid)

3D SDF for CFc000232890 (6-(2-(2-Chlorophenyl-4-hydroxyphenyl)-1,3-dioxan-5-yl)hexenoic acid)

3D-SDF for CFc000232890 (6-(2-(2-Chlorophenyl-4-hydroxyphenyl)-1,3-dioxan-5-yl)hexenoic acid)

PDB for CFc000232890 (6-(2-(2-Chlorophenyl-4-hydroxyphenyl)-1,3-dioxan-5-yl)hexenoic acid)

3D PDB for CFc000232890 (6-(2-(2-Chlorophenyl-4-hydroxyphenyl)-1,3-dioxan-5-yl)hexenoic acid)

SMILES for CFc000232890 (6-(2-(2-Chlorophenyl-4-hydroxyphenyl)-1,3-dioxan-5-yl)hexenoic acid)

INCHI for CFc000232890 (6-(2-(2-Chlorophenyl-4-hydroxyphenyl)-1,3-dioxan-5-yl)hexenoic acid)

Structure for CFc000232890 (6-(2-(2-Chlorophenyl-4-hydroxyphenyl)-1,3-dioxan-5-yl)hexenoic acid)

3D Structure for CFc000232890 (6-(2-(2-Chlorophenyl-4-hydroxyphenyl)-1,3-dioxan-5-yl)hexenoic acid)