ethyl 1-(2,4-difluorophenyl)-5,6,7,8-tetrafluoro-4-oxoquinoline-3-carboxylate

C18H9F6NO3 — CID 15070037

IUPACethyl 1-(2,4-difluorophenyl)-5,6,7,8-tetrafluoro-4-oxoquinoline-3-carboxylate
SMILESCCOC(=O)c1cn(-c2ccc(F)cc2F)c2c(F)c(F)c(F)c(F)c2c1=O
InChIInChI=1S/C18H9F6NO3/c1-2-28-18(27)8-6-25(10-4-3-7(19)5-9(10)20)16-11(17(8)26)12(21)13(22)14(23)15(16)24/h3-6H,2H2,1H3
InChIKeyQMZLCHBVQNZKKS-UHFFFAOYSA-N
MW401.26 g/mol
LogP4.00
Rot. Bonds3

About ethyl 1-(2,4-difluorophenyl)-5,6,7,8-tetrafluoro-4-oxoquinoline-3-carboxylate

ethyl 1-(2,4-difluorophenyl)-5,6,7,8-tetrafluoro-4-oxoquinoline-3-carboxylate (PubChem CID 15070037) has the molecular formula C18H9F6NO3 and a molecular weight of 401.26 g/mol. Its IUPAC name is ethyl 1-(2,4-difluorophenyl)-5,6,7,8-tetrafluoro-4-oxoquinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-(2,4-difluorophenyl)-5,6,7,8-tetrafluoro-4-oxoquinoline-3-carboxylate
PubChem CID15070037
Molecular FormulaC18H9F6NO3
Molecular Weight401.26 g/mol
Exact Mass401.05
IUPAC Nameethyl 1-(2,4-difluorophenyl)-5,6,7,8-tetrafluoro-4-oxoquinoline-3-carboxylate
SMILESCCOC(=O)c1cn(-c2ccc(F)cc2F)c2c(F)c(F)c(F)c(F)c2c1=O
InChIInChI=1S/C18H9F6NO3/c1-2-28-18(27)8-6-25(10-4-3-7(19)5-9(10)20)16-11(17(8)26)12(21)13(22)14(23)15(16)24/h3-6H,2H2,1H3
InChIKeyQMZLCHBVQNZKKS-UHFFFAOYSA-N
XLogP4.00
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.26
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

ethyl 14,15,16-trifluoro-18-oxo-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13,15,17(21),19-nonaene-19-carboxylate;14,15,16-trifluoro-18-oxo-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13,15,17(21),19-nonaene-19-carboxylic acid
CID 159129126
ethyl 1-(2,4-difluorophenyl)-7-morpholin-4-yl-4-oxo-1,8-naphthyridine-3-carboxylate
CID 139562601
ethyl 6-fluoro-1-[4-fluoro-2-(hydroxymethyl)phenyl]-8-methyl-7-nitro-4-oxoquinoline-3-carboxylate
CID 138556196
ethyl 6,7,8-trifluoro-1-(4-methoxyphenyl)-4-oxoquinoline-3-carboxylate
CID 23359023
ethyl 1-(2,4-difluorophenyl)-7-[4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-4-oxo-1,8-naphthyridine-3-carboxylate
CID 139562602
ethyl 1-ethyl-6,7,8-trifluoro-5-methyl-4-oxoquinoline-3-carboxylate
CID 14651269
ethyl 5,6,7,8-tetrafluoro-1-[(1R,2R)-2-fluorocyclopropyl]-4-oxoquinoline-3-carboxylate
CID 67771319
ethyl 1-ethenyl-6,7,8-trifluoro-5-methyl-4-oxoquinoline-3-carboxylate
CID 14651281
ethyl 1-(2,4-difluorophenyl)-7-(4-hydroxy-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-8-methoxy-4-oxoquinoline-3-carboxylate
CID 59888888
1-(2,4-difluorophenyl)-7-(3,5-dimethylpiperazin-1-yl)-6,8-difluoro-5-methyl-4-oxoquinoline-3-carboxylic acid
CID 14774110
ethyl 7-(2-benzyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-7-yl)-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylate
CID 68990928
ethyl 1-(2,4-difluorophenyl)-7-[3-(2,2-dimethylpropylideneamino)pyrrolidin-1-yl]-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylate
CID 19694997

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(2,4-difluorophenyl)-5,6,7,8-tetrafluoro-4-oxoquinoline-3-carboxylate?
The IUPAC name of ethyl 1-(2,4-difluorophenyl)-5,6,7,8-tetrafluoro-4-oxoquinoline-3-carboxylate (CID 15070037) is ethyl 1-(2,4-difluorophenyl)-5,6,7,8-tetrafluoro-4-oxoquinoline-3-carboxylate.
What is the SMILES notation for ethyl 1-(2,4-difluorophenyl)-5,6,7,8-tetrafluoro-4-oxoquinoline-3-carboxylate?
The canonical SMILES for ethyl 1-(2,4-difluorophenyl)-5,6,7,8-tetrafluoro-4-oxoquinoline-3-carboxylate is CCOC(=O)c1cn(-c2ccc(F)cc2F)c2c(F)c(F)c(F)c(F)c2c1=O.
What is the InChIKey of ethyl 1-(2,4-difluorophenyl)-5,6,7,8-tetrafluoro-4-oxoquinoline-3-carboxylate?
The InChIKey is QMZLCHBVQNZKKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H9F6NO3/c1-2-28-18(27)8-6-25(10-4-3-7(19)5-9(10)20)16-11(17(8)26)12(21)13(22)14(23)15(16)24/h3-6H,2H2,1H3.
What are the key properties of ethyl 1-(2,4-difluorophenyl)-5,6,7,8-tetrafluoro-4-oxoquinoline-3-carboxylate?
ethyl 1-(2,4-difluorophenyl)-5,6,7,8-tetrafluoro-4-oxoquinoline-3-carboxylate has a molecular weight of 401.26 g/mol, XLogP of 4.00, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(2,4-difluorophenyl)-5,6,7,8-tetrafluoro-4-oxoquinoline-3-carboxylate is sourced from PubChem (CID 15070037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).