ChemFOnt: Showing chemical card for 4-[(E)-2-(7-Heptoxy-4,4-dimethyl-1,1-dioxo-2,3-dihydrothiochromen-6-yl)prop-1-enyl]benzoic acid (CFc000233600)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 02:03:46 UTC

Chemfont ID

CFc000233600

Molecule Identification

Common Name

4-[(E)-2-(7-Heptoxy-4,4-dimethyl-1,1-dioxo-2,3-dihydrothiochromen-6-yl)prop-1-enyl]benzoic acid

Definition

4-[(E)-2-(7-Heptoxy-4,4-dimethyl-1,1-dioxo-2,3-dihydrothiochromen-6-yl)prop-1-enyl]benzoic acid belongs to the class of organic compounds known as stilbenes. These are organic compounds containing a 1,2-diphenylethylene moiety. Stilbenes (C6-C2-C6 ) are derived from the common phenylpropene (C6-C3) skeleton building block. The introduction of one or more hydroxyl groups to a phenyl ring lead to stilbenoids. Based on a literature review very few articles have been published on 4-[(E)-2-(7-Heptoxy-4,4-dimethyl-1,1-dioxo-2,3-dihydrothiochromen-6-yl)prop-1-enyl]benzoic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
4-[(e)-2-(7-Heptoxy-4,4-dimethyl-1,1-dioxo-2,3-dihydrothiochromen-6-yl)prop-1-enyl]benzoate	Generator

Chemical Formula

C₂₈H₃₆O₅S

Average Molecular Weight

484.65

Monoisotopic Molecular Weight

484.228345433

IUPAC Name

4-{2-[7-(heptyloxy)-4,4-dimethyl-1,1-dioxo-3,4-dihydro-2H-1lambda6-benzothiopyran-6-yl]prop-1-en-1-yl}benzoic acid

Traditional Name

4-{2-[7-(heptyloxy)-4,4-dimethyl-1,1-dioxo-2,3-dihydro-1lambda6-benzothiopyran-6-yl]prop-1-en-1-yl}benzoic acid

CAS Registry Number

Not Available

SMILES

CCCCCCCOC1=CC2=C(C=C1C(C)=CC1=CC=C(C=C1)C(O)=O)C(C)(C)CCS2(=O)=O

InChI Identifier

InChI=1S/C28H36O5S/c1-5-6-7-8-9-15-33-25-19-26-24(28(3,4)14-16-34(26,31)32)18-23(25)20(2)17-21-10-12-22(13-11-21)27(29)30/h10-13,17-19H,5-9,14-16H2,1-4H3,(H,29,30)

InChI Key

JEIWQRITHXYGIF-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as stilbenes. These are organic compounds containing a 1,2-diphenylethylene moiety. Stilbenes (C6-C2-C6 ) are derived from the common phenylpropene (C6-C3) skeleton building block. The introduction of one or more hydroxyl groups to a phenyl ring lead to stilbenoids.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Stilbenes

Sub Class

Not Available

Direct Parent

Stilbenes

Alternative Parents

Substituents

Stilbene
Thiochromane
1-benzothiopyran
Benzothiopyran
Benzoic acid
Benzoic acid or derivatives
Styrene
Benzoyl
Alkyl aryl ether
Benzenoid
Thiopyran
Monocyclic benzene moiety
Sulfone
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Ether
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen 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	2.2e-05 g/L	ALOGPS
logP	5.46	ALOGPS
logP	6.83	ChemAxon
logS	-7.3	ALOGPS
pKa (Strongest Acidic)	4.12	ChemAxon
pKa (Strongest Basic)	-4.9	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	80.67 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	138.05 m³·mol⁻¹	ChemAxon
Polarizability	55.52 Å³	ChemAxon
Number of Rings	3	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

HMDB0254074

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

72387872

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

119603

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 4-[(E)-2-(7-Heptoxy-4,4-dimethyl-1,1-dioxo-2,3-dihydrothiochromen-6-yl)prop-1-enyl]benzoic acid (CFc000233600)

MOL for CFc000233600 (4-[(E)-2-(7-Heptoxy-4,4-dimethyl-1,1-dioxo-2,3-dihydrothiochromen-6-yl)prop-1-enyl]benzoic acid)

3D MOL for CFc000233600 (4-[(E)-2-(7-Heptoxy-4,4-dimethyl-1,1-dioxo-2,3-dihydrothiochromen-6-yl)prop-1-enyl]benzoic acid)

3D SDF for CFc000233600 (4-[(E)-2-(7-Heptoxy-4,4-dimethyl-1,1-dioxo-2,3-dihydrothiochromen-6-yl)prop-1-enyl]benzoic acid)

3D-SDF for CFc000233600 (4-[(E)-2-(7-Heptoxy-4,4-dimethyl-1,1-dioxo-2,3-dihydrothiochromen-6-yl)prop-1-enyl]benzoic acid)

PDB for CFc000233600 (4-[(E)-2-(7-Heptoxy-4,4-dimethyl-1,1-dioxo-2,3-dihydrothiochromen-6-yl)prop-1-enyl]benzoic acid)

3D PDB for CFc000233600 (4-[(E)-2-(7-Heptoxy-4,4-dimethyl-1,1-dioxo-2,3-dihydrothiochromen-6-yl)prop-1-enyl]benzoic acid)

SMILES for CFc000233600 (4-[(E)-2-(7-Heptoxy-4,4-dimethyl-1,1-dioxo-2,3-dihydrothiochromen-6-yl)prop-1-enyl]benzoic acid)

INCHI for CFc000233600 (4-[(E)-2-(7-Heptoxy-4,4-dimethyl-1,1-dioxo-2,3-dihydrothiochromen-6-yl)prop-1-enyl]benzoic acid)

Structure for CFc000233600 (4-[(E)-2-(7-Heptoxy-4,4-dimethyl-1,1-dioxo-2,3-dihydrothiochromen-6-yl)prop-1-enyl]benzoic acid)

3D Structure for CFc000233600 (4-[(E)-2-(7-Heptoxy-4,4-dimethyl-1,1-dioxo-2,3-dihydrothiochromen-6-yl)prop-1-enyl]benzoic acid)