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

C15H12F3NO3 — CID 14651281

IUPACethyl 1-ethenyl-6,7,8-trifluoro-5-methyl-4-oxoquinoline-3-carboxylate
SMILESC=Cn1cc(C(=O)OCC)c(=O)c2c(C)c(F)c(F)c(F)c21
InChIInChI=1S/C15H12F3NO3/c1-4-19-6-8(15(21)22-5-2)14(20)9-7(3)10(16)11(17)12(18)13(9)19/h4,6H,1,5H2,2-3H3
InChIKeyKPFOSAHCWLOPII-UHFFFAOYSA-N
MW311.26 g/mol
LogP3.00
Rot. Bonds3

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

ethyl 1-ethenyl-6,7,8-trifluoro-5-methyl-4-oxoquinoline-3-carboxylate (PubChem CID 14651281) has the molecular formula C15H12F3NO3 and a molecular weight of 311.26 g/mol. Its IUPAC name is ethyl 1-ethenyl-6,7,8-trifluoro-5-methyl-4-oxoquinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-ethenyl-6,7,8-trifluoro-5-methyl-4-oxoquinoline-3-carboxylate
PubChem CID14651281
Molecular FormulaC15H12F3NO3
Molecular Weight311.26 g/mol
Exact Mass311.08
IUPAC Nameethyl 1-ethenyl-6,7,8-trifluoro-5-methyl-4-oxoquinoline-3-carboxylate
SMILESC=Cn1cc(C(=O)OCC)c(=O)c2c(C)c(F)c(F)c(F)c21
InChIInChI=1S/C15H12F3NO3/c1-4-19-6-8(15(21)22-5-2)14(20)9-7(3)10(16)11(17)12(18)13(9)19/h4,6H,1,5H2,2-3H3
InChIKeyKPFOSAHCWLOPII-UHFFFAOYSA-N
XLogP3.00
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.26
LogP ≤ 53.00
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-ethyl-6,7,8-trifluoro-5-methyl-4-oxoquinoline-3-carboxylate
CID 14651269
ethyl 1-(2-bromoethyl)-6,7,8-trifluoro-5-methyl-4-oxoquinoline-3-carboxylate
CID 14774106
diethyl 2-(1-ethenyl-3-ethoxycarbonyl-6,8-difluoro-4-oxoquinolin-7-yl)propanedioate
CID 22167267
ethyl 7-(1-cyano-2-ethoxy-2-oxoethyl)-1-ethenyl-6,8-difluoro-4-oxoquinoline-3-carboxylate
CID 22167238
ethyl 5,6,7,8-tetrafluoro-1-[(1R,2R)-2-fluorocyclopropyl]-4-oxoquinoline-3-carboxylate
CID 67771319
ethyl 1-but-3-en-2-yl-6,7,8-trifluoro-4-oxoquinoline-3-carboxylate
CID 15717523
ethyl 1-(2,4-difluorophenyl)-5,6,7,8-tetrafluoro-4-oxoquinoline-3-carboxylate
CID 15070037
ethyl 5-amino-1-cyclopropyl-6,7,8-trifluoro-4-oxoquinoline-3-carboxylate
CID 14127986
ethyl 6,7,8-trifluoro-1-(methylcarbamoyl)-4-oxoquinoline-3-carboxylate
CID 141456927
ethyl 1-cyclopropyl-6,7-difluoro-8-methyl-4-oxo-5-(prop-2-enoylamino)quinoline-3-carboxylate
CID 139799461
ethyl 1-(3-chloroprop-1-en-2-yl)-6,7,8-trifluoro-4-oxoquinoline-3-carboxylate
CID 15094162
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-ethenyl-6,7,8-trifluoro-5-methyl-4-oxoquinoline-3-carboxylate?
The IUPAC name of ethyl 1-ethenyl-6,7,8-trifluoro-5-methyl-4-oxoquinoline-3-carboxylate (CID 14651281) is ethyl 1-ethenyl-6,7,8-trifluoro-5-methyl-4-oxoquinoline-3-carboxylate.
What is the SMILES notation for ethyl 1-ethenyl-6,7,8-trifluoro-5-methyl-4-oxoquinoline-3-carboxylate?
The canonical SMILES for ethyl 1-ethenyl-6,7,8-trifluoro-5-methyl-4-oxoquinoline-3-carboxylate is C=Cn1cc(C(=O)OCC)c(=O)c2c(C)c(F)c(F)c(F)c21.
What is the InChIKey of ethyl 1-ethenyl-6,7,8-trifluoro-5-methyl-4-oxoquinoline-3-carboxylate?
The InChIKey is KPFOSAHCWLOPII-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F3NO3/c1-4-19-6-8(15(21)22-5-2)14(20)9-7(3)10(16)11(17)12(18)13(9)19/h4,6H,1,5H2,2-3H3.
What are the key properties of ethyl 1-ethenyl-6,7,8-trifluoro-5-methyl-4-oxoquinoline-3-carboxylate?
ethyl 1-ethenyl-6,7,8-trifluoro-5-methyl-4-oxoquinoline-3-carboxylate has a molecular weight of 311.26 g/mol, XLogP of 3.00, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-ethenyl-6,7,8-trifluoro-5-methyl-4-oxoquinoline-3-carboxylate is sourced from PubChem (CID 14651281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).