2-methylbutyl 6-ethyl-4-oxo-1H-quinoline-3-carboxylate

C17H21NO3 — CID 11529369

IUPAC2-methylbutyl 6-ethyl-4-oxo-1H-quinoline-3-carboxylate
SMILESCCc1ccc2[nH]cc(C(=O)OCC(C)CC)c(=O)c2c1
InChIInChI=1S/C17H21NO3/c1-4-11(3)10-21-17(20)14-9-18-15-7-6-12(5-2)8-13(15)16(14)19/h6-9,11H,4-5,10H2,1-3H3,(H,18,19)
InChIKeyCXKHROTTYJSKQI-UHFFFAOYSA-N
MW287.36 g/mol
LogP3.29
Rot. Bonds5

About 2-methylbutyl 6-ethyl-4-oxo-1H-quinoline-3-carboxylate

2-methylbutyl 6-ethyl-4-oxo-1H-quinoline-3-carboxylate (PubChem CID 11529369) has the molecular formula C17H21NO3 and a molecular weight of 287.36 g/mol. Its IUPAC name is 2-methylbutyl 6-ethyl-4-oxo-1H-quinoline-3-carboxylate.

Molecular Properties

Compound Name2-methylbutyl 6-ethyl-4-oxo-1H-quinoline-3-carboxylate
PubChem CID11529369
Molecular FormulaC17H21NO3
Molecular Weight287.36 g/mol
Exact Mass287.15
IUPAC Name2-methylbutyl 6-ethyl-4-oxo-1H-quinoline-3-carboxylate
SMILESCCc1ccc2[nH]cc(C(=O)OCC(C)CC)c(=O)c2c1
InChIInChI=1S/C17H21NO3/c1-4-11(3)10-21-17(20)14-9-18-15-7-6-12(5-2)8-13(15)16(14)19/h6-9,11H,4-5,10H2,1-3H3,(H,18,19)
InChIKeyCXKHROTTYJSKQI-UHFFFAOYSA-N
XLogP3.29
TPSA59.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-methylbutyl 6-ethyl-4-oxo-1H-quinoline-3-carboxylate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-methylbutyl 6-ethyl-4-oxo-1H-quinoline-3-carboxylate?
The IUPAC name of 2-methylbutyl 6-ethyl-4-oxo-1H-quinoline-3-carboxylate (CID 11529369) is 2-methylbutyl 6-ethyl-4-oxo-1H-quinoline-3-carboxylate.
What is the SMILES notation for 2-methylbutyl 6-ethyl-4-oxo-1H-quinoline-3-carboxylate?
The canonical SMILES for 2-methylbutyl 6-ethyl-4-oxo-1H-quinoline-3-carboxylate is CCc1ccc2[nH]cc(C(=O)OCC(C)CC)c(=O)c2c1.
What is the InChIKey of 2-methylbutyl 6-ethyl-4-oxo-1H-quinoline-3-carboxylate?
The InChIKey is CXKHROTTYJSKQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO3/c1-4-11(3)10-21-17(20)14-9-18-15-7-6-12(5-2)8-13(15)16(14)19/h6-9,11H,4-5,10H2,1-3H3,(H,18,19).
What are the key properties of 2-methylbutyl 6-ethyl-4-oxo-1H-quinoline-3-carboxylate?
2-methylbutyl 6-ethyl-4-oxo-1H-quinoline-3-carboxylate has a molecular weight of 287.36 g/mol, XLogP of 3.29, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylbutyl 6-ethyl-4-oxo-1H-quinoline-3-carboxylate is sourced from PubChem (CID 11529369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).