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

C15H12F3NO3 — CID 535415

IUPACethyl 1-cyclopropyl-6,7,8-trifluoro-4-oxoquinoline-3-carboxylate
SMILESCCOC(=O)c1cn(C2CC2)c2c(F)c(F)c(F)cc2c1=O
InChIInChI=1S/C15H12F3NO3/c1-2-22-15(21)9-6-19(7-3-4-7)13-8(14(9)20)5-10(16)11(17)12(13)18/h5-7H,2-4H2,1H3
InChIKeyFGICMAMEHORFNK-UHFFFAOYSA-N
MW311.26 g/mol
LogP2.93
Rot. Bonds3

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

ethyl 1-cyclopropyl-6,7,8-trifluoro-4-oxoquinoline-3-carboxylate (PubChem CID 535415) has the molecular formula C15H12F3NO3 and a molecular weight of 311.26 g/mol. Its IUPAC name is ethyl 1-cyclopropyl-6,7,8-trifluoro-4-oxoquinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-cyclopropyl-6,7,8-trifluoro-4-oxoquinoline-3-carboxylate
PubChem CID535415
Molecular FormulaC15H12F3NO3
Molecular Weight311.26 g/mol
Exact Mass311.08
IUPAC Nameethyl 1-cyclopropyl-6,7,8-trifluoro-4-oxoquinoline-3-carboxylate
SMILESCCOC(=O)c1cn(C2CC2)c2c(F)c(F)c(F)cc2c1=O
InChIInChI=1S/C15H12F3NO3/c1-2-22-15(21)9-6-19(7-3-4-7)13-8(14(9)20)5-10(16)11(17)12(13)18/h5-7H,2-4H2,1H3
InChIKeyFGICMAMEHORFNK-UHFFFAOYSA-N
XLogP2.93
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 ≤ 52.93
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

Flumequine
CID 3374
Ethyl 4-oxo-1,4-dihydroquinoline-3-carboxylate
CID 220876
Ethyl 4-hydroxy-2-methylquinoline-3-carboxylate
CID 2986317
Ethyl 1-ethyl-6,7-difluoro-4-oxo-1,4-dihydroquinoline-3-carboxylate
CID 854165
Ethyl 1-cyclopropyl-6,7-difluoro-4-oxo-1,4-dihydroquinoline-3-carboxylate
CID 9817544
Methyl 4-hydroxyquinoline-3-carboxylate
CID 279958
Ethyl 1-ethyl-6,7,8-trifluoro-1,4-dihydro-4-oxoquinoline-3-carboxylate
CID 5140913
butyl 4-oxo-1H-quinoline-3-carboxylate
CID 11630136
Ethyl 4-hydroxy-6-(trifluoromethyl)quinoline-3-carboxylate
CID 2737196
Ethyl 4-hydroxy-7-trifluoromethyl-3-quinolinecarboxylate
CID 97019
1-Allyl-6,7-difluoro-4-oxo-1,4-dihydro-quinoline-3-carboxylic acid ethyl ester
CID 947929
Ethyl 4-hydroxy-8-(trifluoromethyl)quinoline-3-carboxylate
CID 266337

Frequently Asked Questions

What is the IUPAC name of ethyl 1-cyclopropyl-6,7,8-trifluoro-4-oxoquinoline-3-carboxylate?
The IUPAC name of ethyl 1-cyclopropyl-6,7,8-trifluoro-4-oxoquinoline-3-carboxylate (CID 535415) is ethyl 1-cyclopropyl-6,7,8-trifluoro-4-oxoquinoline-3-carboxylate.
What is the SMILES notation for ethyl 1-cyclopropyl-6,7,8-trifluoro-4-oxoquinoline-3-carboxylate?
The canonical SMILES for ethyl 1-cyclopropyl-6,7,8-trifluoro-4-oxoquinoline-3-carboxylate is CCOC(=O)c1cn(C2CC2)c2c(F)c(F)c(F)cc2c1=O.
What is the InChIKey of ethyl 1-cyclopropyl-6,7,8-trifluoro-4-oxoquinoline-3-carboxylate?
The InChIKey is FGICMAMEHORFNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F3NO3/c1-2-22-15(21)9-6-19(7-3-4-7)13-8(14(9)20)5-10(16)11(17)12(13)18/h5-7H,2-4H2,1H3.
What are the key properties of ethyl 1-cyclopropyl-6,7,8-trifluoro-4-oxoquinoline-3-carboxylate?
ethyl 1-cyclopropyl-6,7,8-trifluoro-4-oxoquinoline-3-carboxylate has a molecular weight of 311.26 g/mol, XLogP of 2.93, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-cyclopropyl-6,7,8-trifluoro-4-oxoquinoline-3-carboxylate is sourced from PubChem (CID 535415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).