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

C17H21NO3 — CID 11587331

IUPAC3-methylbutyl 6-ethyl-4-oxo-1H-quinoline-3-carboxylate
SMILESCCc1ccc2[nH]cc(C(=O)OCCC(C)C)c(=O)c2c1
InChIInChI=1S/C17H21NO3/c1-4-12-5-6-15-13(9-12)16(19)14(10-18-15)17(20)21-8-7-11(2)3/h5-6,9-11H,4,7-8H2,1-3H3,(H,18,19)
InChIKeyYQYRRRVQWIMSFP-UHFFFAOYSA-N
MW287.36 g/mol
LogP3.29
Rot. Bonds5

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

3-methylbutyl 6-ethyl-4-oxo-1H-quinoline-3-carboxylate (PubChem CID 11587331) has the molecular formula C17H21NO3 and a molecular weight of 287.36 g/mol. Its IUPAC name is 3-methylbutyl 6-ethyl-4-oxo-1H-quinoline-3-carboxylate.

Molecular Properties

Compound Name3-methylbutyl 6-ethyl-4-oxo-1H-quinoline-3-carboxylate
PubChem CID11587331
Molecular FormulaC17H21NO3
Molecular Weight287.36 g/mol
Exact Mass287.15
IUPAC Name3-methylbutyl 6-ethyl-4-oxo-1H-quinoline-3-carboxylate
SMILESCCc1ccc2[nH]cc(C(=O)OCCC(C)C)c(=O)c2c1
InChIInChI=1S/C17H21NO3/c1-4-12-5-6-15-13(9-12)16(19)14(10-18-15)17(20)21-8-7-11(2)3/h5-6,9-11H,4,7-8H2,1-3H3,(H,18,19)
InChIKeyYQYRRRVQWIMSFP-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

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Frequently Asked Questions

What is the IUPAC name of 3-methylbutyl 6-ethyl-4-oxo-1H-quinoline-3-carboxylate?
The IUPAC name of 3-methylbutyl 6-ethyl-4-oxo-1H-quinoline-3-carboxylate (CID 11587331) is 3-methylbutyl 6-ethyl-4-oxo-1H-quinoline-3-carboxylate.
What is the SMILES notation for 3-methylbutyl 6-ethyl-4-oxo-1H-quinoline-3-carboxylate?
The canonical SMILES for 3-methylbutyl 6-ethyl-4-oxo-1H-quinoline-3-carboxylate is CCc1ccc2[nH]cc(C(=O)OCCC(C)C)c(=O)c2c1.
What is the InChIKey of 3-methylbutyl 6-ethyl-4-oxo-1H-quinoline-3-carboxylate?
The InChIKey is YQYRRRVQWIMSFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO3/c1-4-12-5-6-15-13(9-12)16(19)14(10-18-15)17(20)21-8-7-11(2)3/h5-6,9-11H,4,7-8H2,1-3H3,(H,18,19).
What are the key properties of 3-methylbutyl 6-ethyl-4-oxo-1H-quinoline-3-carboxylate?
3-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 3-methylbutyl 6-ethyl-4-oxo-1H-quinoline-3-carboxylate is sourced from PubChem (CID 11587331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).