CHEBI:138117 - 2-(4-isopropyl-4-methyl-5-oxo-4,5-dihydro-1H-imidazol-2-yl)-5-methylbenzoic acid

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ChEBI Name 2-(4-isopropyl-4-methyl-5-oxo-4,5-dihydro-1H-imidazol-2-yl)-5-methylbenzoic acid
ChEBI ID CHEBI:138117
ChEBI ASCII Name 2-(4-isopropyl-4-methyl-5-oxo-4,5-dihydro-1H-imidazol-2-yl)-5-methylbenzoic acid
Definition An imidazolone that is 1,5-dihydro-4H-imidazol-4-one which is substituted at position 2 by a 2-carboxy-4-methylphenyl group, and at position 5 by methyl and isopropyl groups.
Stars This entity has been manually annotated by the ChEBI Team.
Supplier Information
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Formula C15H18N2O3
Net Charge 0
Average Mass 274.316
Monoisotopic Mass 274.13174
InChI InChI=1S/C15H18N2O3/c1-8(2)15(4)14(20)16-12(17-15)10-6-5-9(3)7-11(10)13(18)19/h5-8H,1-4H3,(H,18,19)(H,16,17,20)
InChIKey LUZQQSLTOCTPIN-UHFFFAOYSA-N
SMILES C(O)(C1=C(C=CC(=C1)C)C2=NC(C(N2)=O)(C(C)C)C)=O
Roles Classification
Chemical Role(s): Bronsted acid
A molecular entity capable of donating a hydron to an acceptor (Bronsted base).
(via oxoacid )
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ChEBI Ontology
Outgoing 2-(4-isopropyl-4-methyl-5-oxo-4,5-dihydro-1H-imidazol-2-yl)-5-methylbenzoic acid (CHEBI:138117) is a benzoic acids (CHEBI:22723)
2-(4-isopropyl-4-methyl-5-oxo-4,5-dihydro-1H-imidazol-2-yl)-5-methylbenzoic acid (CHEBI:138117) is a imidazolone (CHEBI:20432)
Incoming methyl 2-(4-isopropyl-4-methyl-5-oxo-4,5-dihydro-1H-imidazol-2-yl)-5-methylbenzoate (CHEBI:138122) has functional parent 2-(4-isopropyl-4-methyl-5-oxo-4,5-dihydro-1H-imidazol-2-yl)-5-methylbenzoic acid (CHEBI:138117)
6-[(4R)-4-isopropyl-4-methyl-5-oxo-2-imidazolin-2-yl]-m-toluic acid (CHEBI:138118) is a 2-(4-isopropyl-4-methyl-5-oxo-4,5-dihydro-1H-imidazol-2-yl)-5-methylbenzoic acid (CHEBI:138117)
6-[(4S)-4-isopropyl-4-methyl-5-oxo-2-imidazolin-2-yl]-m-toluic acid (CHEBI:138119) is a 2-(4-isopropyl-4-methyl-5-oxo-4,5-dihydro-1H-imidazol-2-yl)-5-methylbenzoic acid (CHEBI:138117)
Last Modified
09 August 2017
General Comment
2017-08-09 This is the entry for material with unspecified stereochemistry. There are separate entries for the individual enantiomers, 6-[(4R)-4-isopropyl-4-methyl-5-oxo-2-imidazolin-2-yl]-m-toluic acid and 6-[(4S)-4-isopropyl-4-methyl-5-oxo-2-imidazolin-2-yl]-m-toluic acid, and for the racemate, rac-6-(4-isopropyl-4-methyl-5-oxo-2-imidazolin-2-yl)-m-toluic acid.