ChemFOnt: Showing chemical card for 5-hydroxy-4-methyl-2-[5-methyl-4-oxo-5-(propan-2-yl)-4,5-dihydro-1H-imidazol-2-yl]benzoic acid (CFc000161580)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:50:58 UTC

Chemfont ID

CFc000161580

Molecule Identification

Common Name

5-hydroxy-4-methyl-2-[5-methyl-4-oxo-5-(propan-2-yl)-4,5-dihydro-1H-imidazol-2-yl]benzoic acid

Definition

5-hydroxy-4-methyl-2-[5-methyl-4-oxo-5-(propan-2-yl)-4,5-dihydro-1H-imidazol-2-yl]benzoic acid belongs to the class of organic compounds known as hydroxybenzoic acid derivatives. Hydroxybenzoic acid derivatives are compounds containing a hydroxybenzoic acid (or a derivative), which is a benzene ring bearing a carboxyl and a hydroxyl groups. Based on a literature review very few articles have been published on 5-hydroxy-4-methyl-2-[5-methyl-4-oxo-5-(propan-2-yl)-4,5-dihydro-1H-imidazol-2-yl]benzoic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
5-Hydroxy-4-methyl-2-[5-methyl-4-oxo-5-(propan-2-yl)-4,5-dihydro-1H-imidazol-2-yl]benzoate	Generator

Chemical Formula

C₁₅H₁₈N₂O₄

Average Molecular Weight

290.319

Monoisotopic Molecular Weight

290.126657068

IUPAC Name

5-hydroxy-4-methyl-2-[5-methyl-4-oxo-5-(propan-2-yl)-4,5-dihydro-1H-imidazol-2-yl]benzoic acid

Traditional Name

5-hydroxy-2-(4-isopropyl-4-methyl-5-oxo-3H-imidazol-2-yl)-4-methylbenzoic acid

CAS Registry Number

Not Available

SMILES

CC(C)C1(C)NC(=NC1=O)C1=C(C=C(O)C(C)=C1)C(O)=O

InChI Identifier

InChI=1S/C15H18N2O4/c1-7(2)15(4)14(21)16-12(17-15)9-5-8(3)11(18)6-10(9)13(19)20/h5-7,18H,1-4H3,(H,19,20)(H,16,17,21)

InChI Key

LXTSPAQRYJYMDS-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as hydroxybenzoic acid derivatives. Hydroxybenzoic acid derivatives are compounds containing a hydroxybenzoic acid (or a derivative), which is a benzene ring bearing a carboxyl and a hydroxyl groups.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzoic acids and derivatives

Direct Parent

Hydroxybenzoic acid derivatives

Alternative Parents

Substituents

Alpha-amino acid or derivatives
Hydroxybenzoic acid
Benzoic acid
Benzoyl
Imidazolyl carboxylic acid derivative
O-cresol
1-hydroxy-2-unsubstituted benzenoid
Phenol
Toluene
Imidazolinone
2-imidazoline
N-acylimine
Amidine
Carboxylic acid amidine
Carboxylic acid derivative
Carboxylic acid
Azacycle
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Carboximidamide
Hydrocarbon derivative
Organopnictogen compound
Carbonyl group
Organic nitrogen compound
Organonitrogen compound
Organooxygen compound
Organic oxygen compound
Organic oxide
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Not Available

Not Available

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.25 g/L	ALOGPS
logP	2.26	ALOGPS
logP	2.17	ChemAxon
logS	-3.1	ALOGPS
pKa (Strongest Acidic)	3.28	ChemAxon
pKa (Strongest Basic)	-0.015	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	98.99 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	77.38 m³·mol⁻¹	ChemAxon
Polarizability	30.29 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

HMDB0181172

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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 5-hydroxy-4-methyl-2-[5-methyl-4-oxo-5-(propan-2-yl)-4,5-dihydro-1H-imidazol-2-yl]benzoic acid (CFc000161580)

MOL for CFc000161580 (5-hydroxy-4-methyl-2-[5-methyl-4-oxo-5-(propan-2-yl)-4,5-dihydro-1H-imidazol-2-yl]benzoic acid)

3D MOL for CFc000161580 (5-hydroxy-4-methyl-2-[5-methyl-4-oxo-5-(propan-2-yl)-4,5-dihydro-1H-imidazol-2-yl]benzoic acid)

3D SDF for CFc000161580 (5-hydroxy-4-methyl-2-[5-methyl-4-oxo-5-(propan-2-yl)-4,5-dihydro-1H-imidazol-2-yl]benzoic acid)

3D-SDF for CFc000161580 (5-hydroxy-4-methyl-2-[5-methyl-4-oxo-5-(propan-2-yl)-4,5-dihydro-1H-imidazol-2-yl]benzoic acid)

PDB for CFc000161580 (5-hydroxy-4-methyl-2-[5-methyl-4-oxo-5-(propan-2-yl)-4,5-dihydro-1H-imidazol-2-yl]benzoic acid)

3D PDB for CFc000161580 (5-hydroxy-4-methyl-2-[5-methyl-4-oxo-5-(propan-2-yl)-4,5-dihydro-1H-imidazol-2-yl]benzoic acid)

SMILES for CFc000161580 (5-hydroxy-4-methyl-2-[5-methyl-4-oxo-5-(propan-2-yl)-4,5-dihydro-1H-imidazol-2-yl]benzoic acid)

INCHI for CFc000161580 (5-hydroxy-4-methyl-2-[5-methyl-4-oxo-5-(propan-2-yl)-4,5-dihydro-1H-imidazol-2-yl]benzoic acid)

Structure for CFc000161580 (5-hydroxy-4-methyl-2-[5-methyl-4-oxo-5-(propan-2-yl)-4,5-dihydro-1H-imidazol-2-yl]benzoic acid)

3D Structure for CFc000161580 (5-hydroxy-4-methyl-2-[5-methyl-4-oxo-5-(propan-2-yl)-4,5-dihydro-1H-imidazol-2-yl]benzoic acid)