2-(4-butoxyphenyl)-6,8-dimethylquinoline-4-carboxylic acid

C22H23NO3 — CID 25218882

IUPAC2-(4-butoxyphenyl)-6,8-dimethylquinoline-4-carboxylic acid
SMILESCCCCOc1ccc(-c2cc(C(=O)O)c3cc(C)cc(C)c3n2)cc1
InChIInChI=1S/C22H23NO3/c1-4-5-10-26-17-8-6-16(7-9-17)20-13-19(22(24)25)18-12-14(2)11-15(3)21(18)23-20/h6-9,11-13H,4-5,10H2,1-3H3,(H,24,25)
InChIKeyUBQRMHYPPAMPAU-UHFFFAOYSA-N
MW349.43 g/mol
LogP5.40
Rot. Bonds6

About 2-(4-butoxyphenyl)-6,8-dimethylquinoline-4-carboxylic acid

2-(4-butoxyphenyl)-6,8-dimethylquinoline-4-carboxylic acid (PubChem CID 25218882) has the molecular formula C22H23NO3 and a molecular weight of 349.43 g/mol. Its IUPAC name is 2-(4-butoxyphenyl)-6,8-dimethylquinoline-4-carboxylic acid.

Molecular Properties

Compound Name2-(4-butoxyphenyl)-6,8-dimethylquinoline-4-carboxylic acid
PubChem CID25218882
Molecular FormulaC22H23NO3
Molecular Weight349.43 g/mol
Exact Mass349.17
IUPAC Name2-(4-butoxyphenyl)-6,8-dimethylquinoline-4-carboxylic acid
SMILESCCCCOc1ccc(-c2cc(C(=O)O)c3cc(C)cc(C)c3n2)cc1
InChIInChI=1S/C22H23NO3/c1-4-5-10-26-17-8-6-16(7-9-17)20-13-19(22(24)25)18-12-14(2)11-15(3)21(18)23-20/h6-9,11-13H,4-5,10H2,1-3H3,(H,24,25)
InChIKeyUBQRMHYPPAMPAU-UHFFFAOYSA-N
XLogP5.40
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500349.43
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

8-methyl-2-(4-pentoxyphenyl)quinoline-4-carboxylic acid
CID 7139668
2-[4-(4-butoxyphenyl)phenyl]-6-iodoquinoline-4-carboxylic acid
CID 170148625
2-(4-methoxyphenyl)-6,8-dimethylquinoline-4-carbonyl chloride
CID 46779377
6,8-dimethyl-2-(3-propoxyphenyl)quinoline-4-carbonyl chloride
CID 46779387
butyl 4-[[6,8-dimethyl-2-(4-methylphenyl)quinoline-4-carbonyl]amino]benzoate
CID 17257826
(4-phenylphenyl) 6,8-dimethyl-2-(4-methylphenyl)quinoline-4-carboxylate
CID 19648246
ethyl 2-(4-bromophenyl)-6,8-dimethylquinoline-4-carboxylate
CID 17261151
(3,4-dimethylphenyl) 6,8-dimethyl-2-(4-methylphenyl)quinoline-4-carboxylate
CID 19648258
(4-phenylphenyl) 2-(4-bromophenyl)-6,8-dimethylquinoline-4-carboxylate
CID 17257947
6,8-dimethyl-2-phenylquinoline-4-carboxylate
CID 7048477
propan-2-yl 6,8-dimethyl-2-(4-methylphenyl)quinoline-4-carboxylate
CID 19648262
2-(3-bromophenyl)-6,8-dimethylquinoline-4-carboxylic acid
CID 997473

Frequently Asked Questions

What is the IUPAC name of 2-(4-butoxyphenyl)-6,8-dimethylquinoline-4-carboxylic acid?
The IUPAC name of 2-(4-butoxyphenyl)-6,8-dimethylquinoline-4-carboxylic acid (CID 25218882) is 2-(4-butoxyphenyl)-6,8-dimethylquinoline-4-carboxylic acid.
What is the SMILES notation for 2-(4-butoxyphenyl)-6,8-dimethylquinoline-4-carboxylic acid?
The canonical SMILES for 2-(4-butoxyphenyl)-6,8-dimethylquinoline-4-carboxylic acid is CCCCOc1ccc(-c2cc(C(=O)O)c3cc(C)cc(C)c3n2)cc1.
What is the InChIKey of 2-(4-butoxyphenyl)-6,8-dimethylquinoline-4-carboxylic acid?
The InChIKey is UBQRMHYPPAMPAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23NO3/c1-4-5-10-26-17-8-6-16(7-9-17)20-13-19(22(24)25)18-12-14(2)11-15(3)21(18)23-20/h6-9,11-13H,4-5,10H2,1-3H3,(H,24,25).
What are the key properties of 2-(4-butoxyphenyl)-6,8-dimethylquinoline-4-carboxylic acid?
2-(4-butoxyphenyl)-6,8-dimethylquinoline-4-carboxylic acid has a molecular weight of 349.43 g/mol, XLogP of 5.40, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-butoxyphenyl)-6,8-dimethylquinoline-4-carboxylic acid is sourced from PubChem (CID 25218882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).