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

C18H23NO3 — CID 11580305

IUPAC2-ethylbutyl 6-ethyl-4-oxo-1H-quinoline-3-carboxylate
SMILESCCc1ccc2[nH]cc(C(=O)OCC(CC)CC)c(=O)c2c1
InChIInChI=1S/C18H23NO3/c1-4-12(5-2)11-22-18(21)15-10-19-16-8-7-13(6-3)9-14(16)17(15)20/h7-10,12H,4-6,11H2,1-3H3,(H,19,20)
InChIKeyANYBYQLGVQJDTI-UHFFFAOYSA-N
MW301.39 g/mol
LogP3.68
Rot. Bonds6

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

2-ethylbutyl 6-ethyl-4-oxo-1H-quinoline-3-carboxylate (PubChem CID 11580305) has the molecular formula C18H23NO3 and a molecular weight of 301.39 g/mol. Its IUPAC name is 2-ethylbutyl 6-ethyl-4-oxo-1H-quinoline-3-carboxylate.

Molecular Properties

Compound Name2-ethylbutyl 6-ethyl-4-oxo-1H-quinoline-3-carboxylate
PubChem CID11580305
Molecular FormulaC18H23NO3
Molecular Weight301.39 g/mol
Exact Mass301.17
IUPAC Name2-ethylbutyl 6-ethyl-4-oxo-1H-quinoline-3-carboxylate
SMILESCCc1ccc2[nH]cc(C(=O)OCC(CC)CC)c(=O)c2c1
InChIInChI=1S/C18H23NO3/c1-4-12(5-2)11-22-18(21)15-10-19-16-8-7-13(6-3)9-14(16)17(15)20/h7-10,12H,4-6,11H2,1-3H3,(H,19,20)
InChIKeyANYBYQLGVQJDTI-UHFFFAOYSA-N
XLogP3.68
TPSA59.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-ethylbutyl 6-ethyl-4-oxo-1H-quinoline-3-carboxylate?
The IUPAC name of 2-ethylbutyl 6-ethyl-4-oxo-1H-quinoline-3-carboxylate (CID 11580305) is 2-ethylbutyl 6-ethyl-4-oxo-1H-quinoline-3-carboxylate.
What is the SMILES notation for 2-ethylbutyl 6-ethyl-4-oxo-1H-quinoline-3-carboxylate?
The canonical SMILES for 2-ethylbutyl 6-ethyl-4-oxo-1H-quinoline-3-carboxylate is CCc1ccc2[nH]cc(C(=O)OCC(CC)CC)c(=O)c2c1.
What is the InChIKey of 2-ethylbutyl 6-ethyl-4-oxo-1H-quinoline-3-carboxylate?
The InChIKey is ANYBYQLGVQJDTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO3/c1-4-12(5-2)11-22-18(21)15-10-19-16-8-7-13(6-3)9-14(16)17(15)20/h7-10,12H,4-6,11H2,1-3H3,(H,19,20).
What are the key properties of 2-ethylbutyl 6-ethyl-4-oxo-1H-quinoline-3-carboxylate?
2-ethylbutyl 6-ethyl-4-oxo-1H-quinoline-3-carboxylate has a molecular weight of 301.39 g/mol, XLogP of 3.68, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylbutyl 6-ethyl-4-oxo-1H-quinoline-3-carboxylate is sourced from PubChem (CID 11580305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).