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

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ChEBI Name 2-methyl-2-[4-(1,2,3,4-tetrahydronaphthalen-1-yl)phenoxy]propanoic acid
ChEBI ID CHEBI:77649
Definition A 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.
Stars This entity has been manually annotated by the ChEBI Team.
Supplier Information
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Formula C20H22O3
Net Charge 0
Average Mass 310.38690
Monoisotopic Mass 310.15689
InChI InChI=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)
InChIKey XJGBDJOMWKAZJS-UHFFFAOYSA-N
SMILES CC(C)(Oc1ccc(cc1)C1CCCc2ccccc12)C(O)=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-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 (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 Xrefs Databases
C11371 KEGG COMPOUND
D05102 KEGG DRUG
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Registry Number Type Source
3771-19-5 CAS Registry Number KEGG COMPOUND
Last Modified
28 April 2020
General Comment
2014-03-11 This is the entry for the entity with unspecified stereochemistry. There are separate entries for the individual enantiomers [(R)-nafenopin and (S)-nafenopin] and for the racemate (nafenopin).