6-(4-Tert-butyl-phenoxy)-isoquinoline-3-carboxylic acid

HCID 57718108
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Basic information

Standard SMILES
CC(C)(C)c1ccc(Oc2ccc3cnc(C(=O)O)cc3c2)cc1
InChIKey
KBTUEDXGIYWFQT-UHFFFAOYSA-N
Molecular formula
C20H19NO3
Average molar mass
321.4 g/mol

Names & identifiers

Preferred name
6-(4-Tert-butyl-phenoxy)-isoquinoline-3-carboxylic acid
IUPAC
6-(4-tert-butylphenoxy)isoquinoline-3-carboxylic acid

Names & synonyms

SCHEMBL1676343KBTUEDXGIYWFQT-UHFFFAOYSA-N6-(4-tert-butyl-phenoxy)-isoquinoline-3-carboxylic acid

Database identifiers

PubChem CID
57718108

Properties

Computed structural properties

XLogP
5.2
Topological polar surface area
59.4 Ų
Hydrogen bond donors
1
Hydrogen bond acceptors
4
Rotatable bonds
4
Heavy atoms
24

Related reactions

2 records
New reaction record

Compound notes

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