6-tert-butyl-2-(2,5-dimethylphenyl)quinoline-4-carboxylic acid

C22H23NO2 — CID 3879145

IUPAC6-tert-butyl-2-(2,5-dimethylphenyl)quinoline-4-carboxylic acid
SMILESCc1ccc(C)c(-c2cc(C(=O)O)c3cc(C(C)(C)C)ccc3n2)c1
InChIInChI=1S/C22H23NO2/c1-13-6-7-14(2)16(10-13)20-12-18(21(24)25)17-11-15(22(3,4)5)8-9-19(17)23-20/h6-12H,1-5H3,(H,24,25)
InChIKeyWCCZIYRLAQOUDG-UHFFFAOYSA-N
MW333.43 g/mol
LogP5.51
Rot. Bonds2

About 6-tert-butyl-2-(2,5-dimethylphenyl)quinoline-4-carboxylic acid

6-tert-butyl-2-(2,5-dimethylphenyl)quinoline-4-carboxylic acid (PubChem CID 3879145) has the molecular formula C22H23NO2 and a molecular weight of 333.43 g/mol. Its IUPAC name is 6-tert-butyl-2-(2,5-dimethylphenyl)quinoline-4-carboxylic acid.

Molecular Properties

Compound Name6-tert-butyl-2-(2,5-dimethylphenyl)quinoline-4-carboxylic acid
PubChem CID3879145
Molecular FormulaC22H23NO2
Molecular Weight333.43 g/mol
Exact Mass333.17
IUPAC Name6-tert-butyl-2-(2,5-dimethylphenyl)quinoline-4-carboxylic acid
SMILESCc1ccc(C)c(-c2cc(C(=O)O)c3cc(C(C)(C)C)ccc3n2)c1
InChIInChI=1S/C22H23NO2/c1-13-6-7-14(2)16(10-13)20-12-18(21(24)25)17-11-15(22(3,4)5)8-9-19(17)23-20/h6-12H,1-5H3,(H,24,25)
InChIKeyWCCZIYRLAQOUDG-UHFFFAOYSA-N
XLogP5.51
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500333.43
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

6-tert-butyl-2-(2,4-dimethylphenyl)quinoline-4-carboxylic acid
CID 3921537
2-(2,5-dimethylphenyl)-6-methoxyquinoline-4-carboxylic acid
CID 3263095
2-(2-carboxyphenyl)-6-methylquinoline-4-carboxylic acid
CID 15376151
6-bromo-2-(2-methylphenyl)quinoline-4-carboxylic acid
CID 3972726
2-(2,4-difluorophenyl)-6-methylquinoline-4-carboxylic acid
CID 5238835
2-tert-butyl-7-methylquinoline-4-carboxylic acid
CID 82184128
[2-(2,5-dimethylphenyl)quinolin-4-yl]-morpholin-4-ylmethanone
CID 899152
CID 137154328
CID 137154328
2-(2,5-dimethoxyphenyl)-6-methylquinoline-4-carboxylic acid
CID 841838
6-chloro-2-(2-methylphenyl)quinoline-4-carboxylic acid;propane
CID 143490047
7-acetamido-2-(2,4-dimethylphenyl)quinoline-4-carboxylic acid
CID 18073634
5-tert-butyl-2-(2,5-dimethylphenyl)-1,3-benzoxazole
CID 46089173

Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-2-(2,5-dimethylphenyl)quinoline-4-carboxylic acid?
The IUPAC name of 6-tert-butyl-2-(2,5-dimethylphenyl)quinoline-4-carboxylic acid (CID 3879145) is 6-tert-butyl-2-(2,5-dimethylphenyl)quinoline-4-carboxylic acid.
What is the SMILES notation for 6-tert-butyl-2-(2,5-dimethylphenyl)quinoline-4-carboxylic acid?
The canonical SMILES for 6-tert-butyl-2-(2,5-dimethylphenyl)quinoline-4-carboxylic acid is Cc1ccc(C)c(-c2cc(C(=O)O)c3cc(C(C)(C)C)ccc3n2)c1.
What is the InChIKey of 6-tert-butyl-2-(2,5-dimethylphenyl)quinoline-4-carboxylic acid?
The InChIKey is WCCZIYRLAQOUDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23NO2/c1-13-6-7-14(2)16(10-13)20-12-18(21(24)25)17-11-15(22(3,4)5)8-9-19(17)23-20/h6-12H,1-5H3,(H,24,25).
What are the key properties of 6-tert-butyl-2-(2,5-dimethylphenyl)quinoline-4-carboxylic acid?
6-tert-butyl-2-(2,5-dimethylphenyl)quinoline-4-carboxylic acid has a molecular weight of 333.43 g/mol, XLogP of 5.51, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-2-(2,5-dimethylphenyl)quinoline-4-carboxylic acid is sourced from PubChem (CID 3879145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).