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

C17H16F3NO3 — CID 23359004

IUPACethyl 1-cyclopropyl-5-ethyl-6,7,8-trifluoro-4-oxoquinoline-3-carboxylate
SMILESCCOC(=O)c1cn(C2CC2)c2c(F)c(F)c(F)c(CC)c2c1=O
InChIInChI=1S/C17H16F3NO3/c1-3-9-11-15(14(20)13(19)12(9)18)21(8-5-6-8)7-10(16(11)22)17(23)24-4-2/h7-8H,3-6H2,1-2H3
InChIKeyPVZXQSRQJXXKFS-UHFFFAOYSA-N
MW339.31 g/mol
LogP3.49
Rot. Bonds4

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

ethyl 1-cyclopropyl-5-ethyl-6,7,8-trifluoro-4-oxoquinoline-3-carboxylate (PubChem CID 23359004) has the molecular formula C17H16F3NO3 and a molecular weight of 339.31 g/mol. Its IUPAC name is ethyl 1-cyclopropyl-5-ethyl-6,7,8-trifluoro-4-oxoquinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-cyclopropyl-5-ethyl-6,7,8-trifluoro-4-oxoquinoline-3-carboxylate
PubChem CID23359004
Molecular FormulaC17H16F3NO3
Molecular Weight339.31 g/mol
Exact Mass339.11
IUPAC Nameethyl 1-cyclopropyl-5-ethyl-6,7,8-trifluoro-4-oxoquinoline-3-carboxylate
SMILESCCOC(=O)c1cn(C2CC2)c2c(F)c(F)c(F)c(CC)c2c1=O
InChIInChI=1S/C17H16F3NO3/c1-3-9-11-15(14(20)13(19)12(9)18)21(8-5-6-8)7-10(16(11)22)17(23)24-4-2/h7-8H,3-6H2,1-2H3
InChIKeyPVZXQSRQJXXKFS-UHFFFAOYSA-N
XLogP3.49
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.31
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl 1-cyclopropyl-5-ethyl-6,7,8-trifluoro-4-oxoquinoline-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 5-amino-1-cyclopropyl-6,7,8-trifluoro-4-oxoquinoline-3-carboxylate
CID 14127986
diethyl 1-cyclopropyl-5,7,8-trifluoro-4-oxoquinoline-3,6-dicarboxylate
CID 10524013
ethyl 5,6,7,8-tetrafluoro-1-[(1R,2R)-2-fluorocyclopropyl]-4-oxoquinoline-3-carboxylate
CID 67771319
ethyl 7-[2-(2-cyanoethoxy)-2-oxoethyl]-1-cyclopropyl-5,6,8-trifluoro-4-oxoquinoline-3-carboxylate
CID 54477995
ethyl 1-cyclopropyl-6,7-difluoro-8-methyl-4-oxo-5-(prop-2-enoylamino)quinoline-3-carboxylate
CID 139799461
ethyl 1-cyclopropyl-6,8-difluoro-7-iodo-4-oxoquinoline-3-carboxylate
CID 10669733
ethyl 8-bromo-1-cyclopropyl-6,7-difluoro-4-oxoquinoline-3-carboxylate
CID 11046932
ethyl 1-cyclopropyl-7,8-difluoro-6-nitro-4-oxoquinoline-3-carboxylate
CID 139840412
ethyl 7-(4-acetyl-3-methylpiperazin-1-yl)-1-cyclopropyl-5,6,8-trifluoro-4-oxoquinoline-3-carboxylate
CID 15729405
ethyl 1-cyclopropyl-5,6-dimethylidene-4-oxopyridine-3-carboxylate
CID 123582149
ethyl 8-chloro-1-cyclopropyl-7-fluoro-4-oxoquinoline-3-carboxylate
CID 18333191
ethyl 1-cyclopropyl-8-ethenyl-6,7-difluoro-4-oxoquinoline-3-carboxylate
CID 19371459

Frequently Asked Questions

What is the IUPAC name of ethyl 1-cyclopropyl-5-ethyl-6,7,8-trifluoro-4-oxoquinoline-3-carboxylate?
The IUPAC name of ethyl 1-cyclopropyl-5-ethyl-6,7,8-trifluoro-4-oxoquinoline-3-carboxylate (CID 23359004) is ethyl 1-cyclopropyl-5-ethyl-6,7,8-trifluoro-4-oxoquinoline-3-carboxylate.
What is the SMILES notation for ethyl 1-cyclopropyl-5-ethyl-6,7,8-trifluoro-4-oxoquinoline-3-carboxylate?
The canonical SMILES for ethyl 1-cyclopropyl-5-ethyl-6,7,8-trifluoro-4-oxoquinoline-3-carboxylate is CCOC(=O)c1cn(C2CC2)c2c(F)c(F)c(F)c(CC)c2c1=O.
What is the InChIKey of ethyl 1-cyclopropyl-5-ethyl-6,7,8-trifluoro-4-oxoquinoline-3-carboxylate?
The InChIKey is PVZXQSRQJXXKFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F3NO3/c1-3-9-11-15(14(20)13(19)12(9)18)21(8-5-6-8)7-10(16(11)22)17(23)24-4-2/h7-8H,3-6H2,1-2H3.
What are the key properties of ethyl 1-cyclopropyl-5-ethyl-6,7,8-trifluoro-4-oxoquinoline-3-carboxylate?
ethyl 1-cyclopropyl-5-ethyl-6,7,8-trifluoro-4-oxoquinoline-3-carboxylate has a molecular weight of 339.31 g/mol, XLogP of 3.49, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-cyclopropyl-5-ethyl-6,7,8-trifluoro-4-oxoquinoline-3-carboxylate is sourced from PubChem (CID 23359004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).