2-tert-butyl-8-methoxy-5-methylquinoline-4-carboxylic acid

C16H19NO3 — CID 82184134

IUPAC2-tert-butyl-8-methoxy-5-methylquinoline-4-carboxylic acid
SMILESCOc1ccc(C)c2c(C(=O)O)cc(C(C)(C)C)nc12
InChIInChI=1S/C16H19NO3/c1-9-6-7-11(20-5)14-13(9)10(15(18)19)8-12(17-14)16(2,3)4/h6-8H,1-5H3,(H,18,19)
InChIKeyXIDVHOGXUBJYGD-UHFFFAOYSA-N
MW273.33 g/mol
LogP3.55
Rot. Bonds2

About 2-tert-butyl-8-methoxy-5-methylquinoline-4-carboxylic acid

2-tert-butyl-8-methoxy-5-methylquinoline-4-carboxylic acid (PubChem CID 82184134) has the molecular formula C16H19NO3 and a molecular weight of 273.33 g/mol. Its IUPAC name is 2-tert-butyl-8-methoxy-5-methylquinoline-4-carboxylic acid.

Molecular Properties

Compound Name2-tert-butyl-8-methoxy-5-methylquinoline-4-carboxylic acid
PubChem CID82184134
Molecular FormulaC16H19NO3
Molecular Weight273.33 g/mol
Exact Mass273.14
IUPAC Name2-tert-butyl-8-methoxy-5-methylquinoline-4-carboxylic acid
SMILESCOc1ccc(C)c2c(C(=O)O)cc(C(C)(C)C)nc12
InChIInChI=1S/C16H19NO3/c1-9-6-7-11(20-5)14-13(9)10(15(18)19)8-12(17-14)16(2,3)4/h6-8H,1-5H3,(H,18,19)
InChIKeyXIDVHOGXUBJYGD-UHFFFAOYSA-N
XLogP3.55
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.33
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-chloro-8-methoxy-5-methylquinoline-4-carboxylic acid
CID 82184159
2-(2-methoxy-5-methylphenyl)-5,8-dimethylquinoline-4-carboxylic acid
CID 3333704
5,8-dimethoxyquinoline-2,4-dicarboxylic acid
CID 11119371
2-(2,5-dimethoxyphenyl)-5,8-dimethylquinoline-4-carboxylic acid
CID 3972105
2-tert-butyl-4-chloro-5,8-dimethoxyquinoline
CID 43668703
8-methoxy-5-methyl-4-(trifluoromethyl)quinoline-3-carboxylic acid
CID 16779833
4-chloro-8-methoxy-5-methyl-2-(trifluoromethyl)quinoline
CID 43668583
2-(8-methoxy-4,5-dimethylquinolin-2-yl)propanoic acid
CID 84637663
8-methoxy-2,4-dimethylquinoline-5-carboxamide
CID 82573973
2-tert-butyl-7-methylquinoline-4-carboxylic acid
CID 82184128
8-methoxy-2,5-dimethylquinolin-4-amine
CID 62202032
3-amino-6-tert-butylthieno[2,3-b]pyridine-2,4-dicarboxylic acid
CID 121210143

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-8-methoxy-5-methylquinoline-4-carboxylic acid?
The IUPAC name of 2-tert-butyl-8-methoxy-5-methylquinoline-4-carboxylic acid (CID 82184134) is 2-tert-butyl-8-methoxy-5-methylquinoline-4-carboxylic acid.
What is the SMILES notation for 2-tert-butyl-8-methoxy-5-methylquinoline-4-carboxylic acid?
The canonical SMILES for 2-tert-butyl-8-methoxy-5-methylquinoline-4-carboxylic acid is COc1ccc(C)c2c(C(=O)O)cc(C(C)(C)C)nc12.
What is the InChIKey of 2-tert-butyl-8-methoxy-5-methylquinoline-4-carboxylic acid?
The InChIKey is XIDVHOGXUBJYGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO3/c1-9-6-7-11(20-5)14-13(9)10(15(18)19)8-12(17-14)16(2,3)4/h6-8H,1-5H3,(H,18,19).
What are the key properties of 2-tert-butyl-8-methoxy-5-methylquinoline-4-carboxylic acid?
2-tert-butyl-8-methoxy-5-methylquinoline-4-carboxylic acid has a molecular weight of 273.33 g/mol, XLogP of 3.55, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-8-methoxy-5-methylquinoline-4-carboxylic acid is sourced from PubChem (CID 82184134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).