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CHEBI:77649 - 2-methyl-2-[4-(1,2,3,4-tetrahydronaphthalen-1-yl)phenoxy]propanoic acid

ChEBI IDCHEBI:77649
ChEBI Name2-methyl-2-[4-(1,2,3,4-tetrahydronaphthalen-1-yl)phenoxy]propanoic acid
Stars
DefinitionA monocarboxylic acid that is 2-hydroxy-2-methylpropanoic acid in which ther tertiary hydroxy group has been converted into the corresponding p-(1,2,3,4-tetrahydronaphthalen-1-yl)phenyl ether.
Last Modified28 April 2020
SubmitterGareth Owen
DownloadsMolfile
FormulaC20H22O3
Net Charge0
Average Mass310.393
Monoisotopic Mass310.15689
SMILESCC(C)(Oc1ccc(C2CCCc3ccccc32)cc1)C(=O)O
InChIInChI=1S/C20H22O3/c1-20(2,19(21)22)23-16-12-10-15(11-13-16)18-9-5-7-14-6-3-4-8-17(14)18/h3-4,6,8,10-13,18H,5,7,9H2,1-2H3,(H,21,22)
InChIKeyXJGBDJOMWKAZJS-UHFFFAOYSA-N
Roles Classification
Chemical Role:
Bronsted acid  A molecular entity capable of donating a hydron to an acceptor (Brønsted base).
ChEBI Ontology
Outgoing Relation(s)
2-methyl-2-[4-(1,2,3,4-tetrahydronaphthalen-1-yl)phenoxy]propanoic acid (CHEBI:77649) is a aromatic ether (CHEBI:35618)
2-methyl-2-[4-(1,2,3,4-tetrahydronaphthalen-1-yl)phenoxy]propanoic acid (CHEBI:77649) is a monocarboxylic acid (CHEBI:25384)
Incoming Relation(s)
(R)-nafenopin (CHEBI:77650) is a 2-methyl-2-[4-(1,2,3,4-tetrahydronaphthalen-1-yl)phenoxy]propanoic acid (CHEBI:77649)
(S)-nafenopin (CHEBI:77651) is a 2-methyl-2-[4-(1,2,3,4-tetrahydronaphthalen-1-yl)phenoxy]propanoic acid (CHEBI:77649)
IUPAC Name 
2-methyl-2-[4-(1,2,3,4-tetrahydronaphthalen-1-yl)phenoxy]propanoic acid
Manual XrefsDatabases
D05102KEGG DRUG
C11371KEGG COMPOUND
Registry NumbersSources
CAS:3771-19-5KEGG COMPOUND