hexyl 1-hexyl-2-oxoquinoline-4-carboxylate

C22H31NO3 — CID 10316298

IUPAChexyl 1-hexyl-2-oxoquinoline-4-carboxylate
SMILESCCCCCCOC(=O)c1cc(=O)n(CCCCCC)c2ccccc12
InChIInChI=1S/C22H31NO3/c1-3-5-7-11-15-23-20-14-10-9-13-18(20)19(17-21(23)24)22(25)26-16-12-8-6-4-2/h9-10,13-14,17H,3-8,11-12,15-16H2,1-2H3
InChIKeyTYODRULIFQKXPY-UHFFFAOYSA-N
MW357.49 g/mol
LogP5.32
Rot. Bonds11

About hexyl 1-hexyl-2-oxoquinoline-4-carboxylate

hexyl 1-hexyl-2-oxoquinoline-4-carboxylate (PubChem CID 10316298) has the molecular formula C22H31NO3 and a molecular weight of 357.49 g/mol. Its IUPAC name is hexyl 1-hexyl-2-oxoquinoline-4-carboxylate.

Molecular Properties

Compound Namehexyl 1-hexyl-2-oxoquinoline-4-carboxylate
PubChem CID10316298
Molecular FormulaC22H31NO3
Molecular Weight357.49 g/mol
Exact Mass357.23
IUPAC Namehexyl 1-hexyl-2-oxoquinoline-4-carboxylate
SMILESCCCCCCOC(=O)c1cc(=O)n(CCCCCC)c2ccccc12
InChIInChI=1S/C22H31NO3/c1-3-5-7-11-15-23-20-14-10-9-13-18(20)19(17-21(23)24)22(25)26-16-12-8-6-4-2/h9-10,13-14,17H,3-8,11-12,15-16H2,1-2H3
InChIKeyTYODRULIFQKXPY-UHFFFAOYSA-N
XLogP5.32
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.49
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze hexyl 1-hexyl-2-oxoquinoline-4-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Methyl 3-(2-oxopyrrolidin-1-yl)benzoate
CID 667806
4-Ethoxycarbonyl-2-quinolone
CID 160782
Methyl 3-methyl-2-oxo-1,2-dihydro-4-quinolinecarboxylate
CID 751540
1-Isobutyl-2-oxo-1,2-dihydro-quinoline-4-carboxylic acid 8-methyl-8-aza-bicyclo[3.2.1]oct-3-yl ester
CID 182588
1-Butyl-2-oxo-1,2-dihydro-quinoline-4-carboxylic acid 8-methyl-8-aza-bicyclo[3.2.1]oct-3-yl ester
CID 19793437
2-Oxo-1-phenyl-1,2-dihydro-quinoline-4-carboxylic acid 8-methyl-8-aza-bicyclo[3.2.1]oct-3-yl ester
CID 44339954
2-Oxo-1-propyl-1,2-dihydro-quinoline-4-carboxylic acid 8-methyl-8-aza-bicyclo[3.2.1]oct-3-yl ester
CID 44340023
1-Isopropyl-2-oxo-1,2-dihydro-quinoline-4-carboxylic acid 8-methyl-8-aza-bicyclo[3.2.1]oct-3-yl ester
CID 44340030
2-Oxo-1-pentyl-1,2-dihydro-quinoline-4-carboxylic acid 8-methyl-8-aza-bicyclo[3.2.1]oct-3-yl ester
CID 44340205
4-Quinolinecarboxylic acid, 1,2-dihydro-2-oxo-, methyl ester
CID 181636
Ethyl 3-(3-phenylpropanoylamino)benzoate
CID 670777
[2-oxo-2-(2-phenylethylamino)ethyl] 2-oxo-1H-quinoline-4-carboxylate
CID 2358098

Frequently Asked Questions

What is the IUPAC name of hexyl 1-hexyl-2-oxoquinoline-4-carboxylate?
The IUPAC name of hexyl 1-hexyl-2-oxoquinoline-4-carboxylate (CID 10316298) is hexyl 1-hexyl-2-oxoquinoline-4-carboxylate.
What is the SMILES notation for hexyl 1-hexyl-2-oxoquinoline-4-carboxylate?
The canonical SMILES for hexyl 1-hexyl-2-oxoquinoline-4-carboxylate is CCCCCCOC(=O)c1cc(=O)n(CCCCCC)c2ccccc12.
What is the InChIKey of hexyl 1-hexyl-2-oxoquinoline-4-carboxylate?
The InChIKey is TYODRULIFQKXPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31NO3/c1-3-5-7-11-15-23-20-14-10-9-13-18(20)19(17-21(23)24)22(25)26-16-12-8-6-4-2/h9-10,13-14,17H,3-8,11-12,15-16H2,1-2H3.
What are the key properties of hexyl 1-hexyl-2-oxoquinoline-4-carboxylate?
hexyl 1-hexyl-2-oxoquinoline-4-carboxylate has a molecular weight of 357.49 g/mol, XLogP of 5.32, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for hexyl 1-hexyl-2-oxoquinoline-4-carboxylate is sourced from PubChem (CID 10316298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).