ethyl 1-ethyl-6,7,8-trifluoro-5-methyl-4-oxoquinoline-3-carboxylate

C15H14F3NO3 — CID 14651269

IUPACethyl 1-ethyl-6,7,8-trifluoro-5-methyl-4-oxoquinoline-3-carboxylate
SMILESCCOC(=O)c1cn(CC)c2c(F)c(F)c(F)c(C)c2c1=O
InChIInChI=1S/C15H14F3NO3/c1-4-19-6-8(15(21)22-5-2)14(20)9-7(3)10(16)11(17)12(18)13(9)19/h6H,4-5H2,1-3H3
InChIKeyWYPVYMBKTJKKHJ-UHFFFAOYSA-N
MW313.28 g/mol
LogP2.92
Rot. Bonds3

About ethyl 1-ethyl-6,7,8-trifluoro-5-methyl-4-oxoquinoline-3-carboxylate

ethyl 1-ethyl-6,7,8-trifluoro-5-methyl-4-oxoquinoline-3-carboxylate (PubChem CID 14651269) has the molecular formula C15H14F3NO3 and a molecular weight of 313.28 g/mol. Its IUPAC name is ethyl 1-ethyl-6,7,8-trifluoro-5-methyl-4-oxoquinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-ethyl-6,7,8-trifluoro-5-methyl-4-oxoquinoline-3-carboxylate
PubChem CID14651269
Molecular FormulaC15H14F3NO3
Molecular Weight313.28 g/mol
Exact Mass313.09
IUPAC Nameethyl 1-ethyl-6,7,8-trifluoro-5-methyl-4-oxoquinoline-3-carboxylate
SMILESCCOC(=O)c1cn(CC)c2c(F)c(F)c(F)c(C)c2c1=O
InChIInChI=1S/C15H14F3NO3/c1-4-19-6-8(15(21)22-5-2)14(20)9-7(3)10(16)11(17)12(18)13(9)19/h6H,4-5H2,1-3H3
InChIKeyWYPVYMBKTJKKHJ-UHFFFAOYSA-N
XLogP2.92
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.28
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

ethyl 1-(2-bromoethyl)-6,7,8-trifluoro-5-methyl-4-oxoquinoline-3-carboxylate
CID 14774106
ethyl 1-ethenyl-6,7,8-trifluoro-5-methyl-4-oxoquinoline-3-carboxylate
CID 14651281
(1-ethyl-6,7,8-trifluoro-5-methyl-4-oxoquinolin-3-yl) hydrogen carbonate
CID 70354424
ethyl 1-ethyl-6,7-difluoro-8-methoxy-4-oxoquinoline-3-carboxylate
CID 14099128
diethyl 7-ethyl-3-methyl-4-oxothieno[2,3-b]pyridine-2,5-dicarboxylate
CID 622237
ethyl 5,6,7,8-tetrafluoro-1-[(1R,2R)-2-fluorocyclopropyl]-4-oxoquinoline-3-carboxylate
CID 67771319
ethyl 5-amino-1-cyclopropyl-6,7,8-trifluoro-4-oxoquinoline-3-carboxylate
CID 14127986
ethyl 3-bromo-4-ethyl-7-oxothieno[3,2-b]pyridine-6-carboxylate
CID 14913285
ethyl 5,6,7-trifluoro-1-(2-hydroxyethyl)-4-oxoquinoline-3-carboxylate
CID 167361002
ethyl 1-ethyl-5,6-dihydroxy-4-oxoquinoline-3-carboxylate
CID 86732826
ethyl 1-(2,4-difluorophenyl)-5,6,7,8-tetrafluoro-4-oxoquinoline-3-carboxylate
CID 15070037
ethyl 1-cyclopropyl-5-ethyl-6,7,8-trifluoro-4-oxoquinoline-3-carboxylate
CID 23359004

Frequently Asked Questions

What is the IUPAC name of ethyl 1-ethyl-6,7,8-trifluoro-5-methyl-4-oxoquinoline-3-carboxylate?
The IUPAC name of ethyl 1-ethyl-6,7,8-trifluoro-5-methyl-4-oxoquinoline-3-carboxylate (CID 14651269) is ethyl 1-ethyl-6,7,8-trifluoro-5-methyl-4-oxoquinoline-3-carboxylate.
What is the SMILES notation for ethyl 1-ethyl-6,7,8-trifluoro-5-methyl-4-oxoquinoline-3-carboxylate?
The canonical SMILES for ethyl 1-ethyl-6,7,8-trifluoro-5-methyl-4-oxoquinoline-3-carboxylate is CCOC(=O)c1cn(CC)c2c(F)c(F)c(F)c(C)c2c1=O.
What is the InChIKey of ethyl 1-ethyl-6,7,8-trifluoro-5-methyl-4-oxoquinoline-3-carboxylate?
The InChIKey is WYPVYMBKTJKKHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14F3NO3/c1-4-19-6-8(15(21)22-5-2)14(20)9-7(3)10(16)11(17)12(18)13(9)19/h6H,4-5H2,1-3H3.
What are the key properties of ethyl 1-ethyl-6,7,8-trifluoro-5-methyl-4-oxoquinoline-3-carboxylate?
ethyl 1-ethyl-6,7,8-trifluoro-5-methyl-4-oxoquinoline-3-carboxylate has a molecular weight of 313.28 g/mol, XLogP of 2.92, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-ethyl-6,7,8-trifluoro-5-methyl-4-oxoquinoline-3-carboxylate is sourced from PubChem (CID 14651269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).