ChemFOnt: Showing chemical card for 2-(6,7-Dimethyl-9-oxoxanthen-4-yl)acetic acid (CFc000234884)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 02:06:07 UTC

Chemfont ID

CFc000234884

Molecule Identification

Common Name

2-(6,7-Dimethyl-9-oxoxanthen-4-yl)acetic acid

Definition

2-(6,7-Dimethyl-9-oxoxanthen-4-yl)acetic acid belongs to the class of organic compounds known as xanthones. These are polycyclic aromatic compounds containing a xanthene moiety conjugated to a ketone group at carbon 9. Xanthene is a tricyclic compound made up of two benzene rings linearly fused to each other through a pyran ring. Based on a literature review very few articles have been published on 2-(6,7-Dimethyl-9-oxoxanthen-4-yl)acetic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-(6,7-Dimethyl-9-oxoxanthen-4-yl)acetate	Generator

Chemical Formula

C₁₇H₁₄O₄

Average Molecular Weight

282.295

Monoisotopic Molecular Weight

282.089208931

IUPAC Name

2-(6,7-dimethyl-9-oxo-9H-xanthen-4-yl)acetic acid

Traditional Name

vadimezan

CAS Registry Number

Not Available

SMILES

CC1=C(C)C=C2C(=O)C3=C(OC2=C1)C(CC(O)=O)=CC=C3

InChI Identifier

InChI=1S/C17H14O4/c1-9-6-13-14(7-10(9)2)21-17-11(8-15(18)19)4-3-5-12(17)16(13)20/h3-7H,8H2,1-2H3,(H,18,19)

InChI Key

RJPBYJUPYRPMHU-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as xanthones. These are polycyclic aromatic compounds containing a xanthene moiety conjugated to a ketone group at carbon 9. Xanthene is a tricyclic compound made up of two benzene rings linearly fused to each other through a pyran ring.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzopyrans

Sub Class

1-benzopyrans

Direct Parent

Xanthones

Alternative Parents

Substituents

Xanthone
Chromone
Pyranone
Pyran
Benzenoid
Heteroaromatic compound
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Oxacycle
Carbonyl group
Hydrocarbon derivative
Organic oxide
Organooxygen compound
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	0.023 g/L	ALOGPS
logP	3.09	ALOGPS
logP	3.62	ChemAxon
logS	-4.1	ALOGPS
pKa (Strongest Acidic)	3.43	ChemAxon
pKa (Strongest Basic)	-3.8	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	63.6 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	78.21 m³·mol⁻¹	ChemAxon
Polarizability	29.62 Å³	ChemAxon
Number of Rings	3	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

HMDB0255359

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

57417318

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 2-(6,7-Dimethyl-9-oxoxanthen-4-yl)acetic acid (CFc000234884)

MOL for CFc000234884 (2-(6,7-Dimethyl-9-oxoxanthen-4-yl)acetic acid)

3D MOL for CFc000234884 (2-(6,7-Dimethyl-9-oxoxanthen-4-yl)acetic acid)

3D SDF for CFc000234884 (2-(6,7-Dimethyl-9-oxoxanthen-4-yl)acetic acid)

3D-SDF for CFc000234884 (2-(6,7-Dimethyl-9-oxoxanthen-4-yl)acetic acid)

PDB for CFc000234884 (2-(6,7-Dimethyl-9-oxoxanthen-4-yl)acetic acid)

3D PDB for CFc000234884 (2-(6,7-Dimethyl-9-oxoxanthen-4-yl)acetic acid)

SMILES for CFc000234884 (2-(6,7-Dimethyl-9-oxoxanthen-4-yl)acetic acid)

INCHI for CFc000234884 (2-(6,7-Dimethyl-9-oxoxanthen-4-yl)acetic acid)

Structure for CFc000234884 (2-(6,7-Dimethyl-9-oxoxanthen-4-yl)acetic acid)

3D Structure for CFc000234884 (2-(6,7-Dimethyl-9-oxoxanthen-4-yl)acetic acid)