pentan-3-yl 6-ethyl-4-oxo-1H-quinoline-3-carboxylate

C17H21NO3 — CID 11716193

IUPACpentan-3-yl 6-ethyl-4-oxo-1H-quinoline-3-carboxylate
SMILESCCc1ccc2[nH]cc(C(=O)OC(CC)CC)c(=O)c2c1
InChIInChI=1S/C17H21NO3/c1-4-11-7-8-15-13(9-11)16(19)14(10-18-15)17(20)21-12(5-2)6-3/h7-10,12H,4-6H2,1-3H3,(H,18,19)
InChIKeyOLWFMJLLBYGGKS-UHFFFAOYSA-N
MW287.36 g/mol
LogP3.44
Rot. Bonds5

About pentan-3-yl 6-ethyl-4-oxo-1H-quinoline-3-carboxylate

pentan-3-yl 6-ethyl-4-oxo-1H-quinoline-3-carboxylate (PubChem CID 11716193) has the molecular formula C17H21NO3 and a molecular weight of 287.36 g/mol. Its IUPAC name is pentan-3-yl 6-ethyl-4-oxo-1H-quinoline-3-carboxylate.

Molecular Properties

Compound Namepentan-3-yl 6-ethyl-4-oxo-1H-quinoline-3-carboxylate
PubChem CID11716193
Molecular FormulaC17H21NO3
Molecular Weight287.36 g/mol
Exact Mass287.15
IUPAC Namepentan-3-yl 6-ethyl-4-oxo-1H-quinoline-3-carboxylate
SMILESCCc1ccc2[nH]cc(C(=O)OC(CC)CC)c(=O)c2c1
InChIInChI=1S/C17H21NO3/c1-4-11-7-8-15-13(9-11)16(19)14(10-18-15)17(20)21-12(5-2)6-3/h7-10,12H,4-6H2,1-3H3,(H,18,19)
InChIKeyOLWFMJLLBYGGKS-UHFFFAOYSA-N
XLogP3.44
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 ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(18F)fluoropropyl 6-ethyl-4-oxo-1H-quinoline-3-carboxylate
CID 25235216
6-ethyl-3-heptanoyl-1H-quinolin-4-one
CID 44561074
6-hexyl-4-oxo-1H-quinoline-3-carboxylic acid
CID 118577946
N-[2-(diethylamino)ethyl]-6-ethyl-4-oxo-1H-quinoline-3-carboxamide;ethane
CID 143617094
1-(5-ethyl-1H-indol-3-yl)-2-(methylamino)ethanone
CID 82493050
ethyl 6-[(2-fluorophenyl)methyl]-4-oxo-1H-quinoline-3-carboxylate
CID 118578466
3-(5-ethyl-1H-indol-3-yl)butanoic acid
CID 82277503
ethyl 6-methylsulfonyl-4-oxo-1H-quinoline-3-carboxylate
CID 142164950
ethyl 6-[(2-chloro-4-fluorophenyl)methyl]-4-oxo-1H-quinoline-3-carboxylate
CID 171485774
N-butyl-6-(methoxymethyl)-4-oxo-1H-quinoline-3-carboxamide
CID 18473157
6-(2-(18F)fluoroethyl)-4-oxo-N-propyl-1H-quinoline-3-carboxamide
CID 25235263
ethyl 4-oxo-6-(trifluoromethylamino)-1H-quinoline-3-carboxylate
CID 162518104

Frequently Asked Questions

What is the IUPAC name of pentan-3-yl 6-ethyl-4-oxo-1H-quinoline-3-carboxylate?
The IUPAC name of pentan-3-yl 6-ethyl-4-oxo-1H-quinoline-3-carboxylate (CID 11716193) is pentan-3-yl 6-ethyl-4-oxo-1H-quinoline-3-carboxylate.
What is the SMILES notation for pentan-3-yl 6-ethyl-4-oxo-1H-quinoline-3-carboxylate?
The canonical SMILES for pentan-3-yl 6-ethyl-4-oxo-1H-quinoline-3-carboxylate is CCc1ccc2[nH]cc(C(=O)OC(CC)CC)c(=O)c2c1.
What is the InChIKey of pentan-3-yl 6-ethyl-4-oxo-1H-quinoline-3-carboxylate?
The InChIKey is OLWFMJLLBYGGKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO3/c1-4-11-7-8-15-13(9-11)16(19)14(10-18-15)17(20)21-12(5-2)6-3/h7-10,12H,4-6H2,1-3H3,(H,18,19).
What are the key properties of pentan-3-yl 6-ethyl-4-oxo-1H-quinoline-3-carboxylate?
pentan-3-yl 6-ethyl-4-oxo-1H-quinoline-3-carboxylate has a molecular weight of 287.36 g/mol, XLogP of 3.44, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for pentan-3-yl 6-ethyl-4-oxo-1H-quinoline-3-carboxylate is sourced from PubChem (CID 11716193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).