6-butyl-2-(4-methylphenyl)quinoline-4-carboxylic acid

C21H21NO2 — CID 3996403

IUPAC6-butyl-2-(4-methylphenyl)quinoline-4-carboxylic acid
SMILESCCCCc1ccc2nc(-c3ccc(C)cc3)cc(C(=O)O)c2c1
InChIInChI=1S/C21H21NO2/c1-3-4-5-15-8-11-19-17(12-15)18(21(23)24)13-20(22-19)16-9-6-14(2)7-10-16/h6-13H,3-5H2,1-2H3,(H,23,24)
InChIKeyWHXKNZPPRMHXGF-UHFFFAOYSA-N
MW319.40 g/mol
LogP5.25
Rot. Bonds5

About 6-butyl-2-(4-methylphenyl)quinoline-4-carboxylic acid

6-butyl-2-(4-methylphenyl)quinoline-4-carboxylic acid (PubChem CID 3996403) has the molecular formula C21H21NO2 and a molecular weight of 319.40 g/mol. Its IUPAC name is 6-butyl-2-(4-methylphenyl)quinoline-4-carboxylic acid.

Molecular Properties

Compound Name6-butyl-2-(4-methylphenyl)quinoline-4-carboxylic acid
PubChem CID3996403
Molecular FormulaC21H21NO2
Molecular Weight319.40 g/mol
Exact Mass319.16
IUPAC Name6-butyl-2-(4-methylphenyl)quinoline-4-carboxylic acid
SMILESCCCCc1ccc2nc(-c3ccc(C)cc3)cc(C(=O)O)c2c1
InChIInChI=1S/C21H21NO2/c1-3-4-5-15-8-11-19-17(12-15)18(21(23)24)13-20(22-19)16-9-6-14(2)7-10-16/h6-13H,3-5H2,1-2H3,(H,23,24)
InChIKeyWHXKNZPPRMHXGF-UHFFFAOYSA-N
XLogP5.25
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500319.40
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

6-butyl-2-(4-propan-2-ylphenyl)quinoline-4-carboxylic acid
CID 5129375
6-butyl-2-methylquinoline-4-carboxylic acid
CID 4572965
2-(4-ethylphenyl)-6-methylquinoline-4-carboxylic acid
CID 1225955
2-[5-(4-butylphenyl)furan-2-yl]-6-ethylquinoline-4-carboxylic acid
CID 167502276
6-methyl-2-[4-(2-methylpropyl)phenyl]quinoline-4-carboxylic acid
CID 1229845
2-(4-ethoxyphenyl)-6-ethylquinoline-4-carboxylic acid
CID 4021744
6-butyl-2-(5-chloro-1-benzofuran-2-yl)quinoline-4-carboxylic acid
CID 3909464
6-(3-hydroxypropyl)-2-(3,4,5-trimethoxyphenyl)quinoline-4-carboxylic acid
CID 69111148
[1-(4-methylphenyl)-1-oxopropan-2-yl] 2-(4-hexylphenyl)-6-methylquinoline-4-carboxylate
CID 3589925
2-[4-(4-butoxyphenyl)phenyl]-6-iodoquinoline-4-carboxylic acid
CID 170148625
[2-(4-bromophenyl)-2-oxoethyl] 2-(4-heptylphenyl)-6-methylquinoline-4-carboxylate
CID 2063983
N,N-dibutyl-2-(4-methylphenyl)quinoline-4-carboxamide
CID 4091106

Frequently Asked Questions

What is the IUPAC name of 6-butyl-2-(4-methylphenyl)quinoline-4-carboxylic acid?
The IUPAC name of 6-butyl-2-(4-methylphenyl)quinoline-4-carboxylic acid (CID 3996403) is 6-butyl-2-(4-methylphenyl)quinoline-4-carboxylic acid.
What is the SMILES notation for 6-butyl-2-(4-methylphenyl)quinoline-4-carboxylic acid?
The canonical SMILES for 6-butyl-2-(4-methylphenyl)quinoline-4-carboxylic acid is CCCCc1ccc2nc(-c3ccc(C)cc3)cc(C(=O)O)c2c1.
What is the InChIKey of 6-butyl-2-(4-methylphenyl)quinoline-4-carboxylic acid?
The InChIKey is WHXKNZPPRMHXGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO2/c1-3-4-5-15-8-11-19-17(12-15)18(21(23)24)13-20(22-19)16-9-6-14(2)7-10-16/h6-13H,3-5H2,1-2H3,(H,23,24).
What are the key properties of 6-butyl-2-(4-methylphenyl)quinoline-4-carboxylic acid?
6-butyl-2-(4-methylphenyl)quinoline-4-carboxylic acid has a molecular weight of 319.40 g/mol, XLogP of 5.25, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-butyl-2-(4-methylphenyl)quinoline-4-carboxylic acid is sourced from PubChem (CID 3996403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).