ethyl 7-(1-cyano-2-ethoxy-2-oxoethyl)-1-ethenyl-6,8-difluoro-4-oxoquinoline-3-carboxylate

C19H16F2N2O5 — CID 22167238

IUPACethyl 7-(1-cyano-2-ethoxy-2-oxoethyl)-1-ethenyl-6,8-difluoro-4-oxoquinoline-3-carboxylate
SMILESC=Cn1cc(C(=O)OCC)c(=O)c2cc(F)c(C(C#N)C(=O)OCC)c(F)c21
InChIInChI=1S/C19H16F2N2O5/c1-4-23-9-12(19(26)28-6-3)17(24)10-7-13(20)14(15(21)16(10)23)11(8-22)18(25)27-5-2/h4,7,9,11H,1,5-6H2,2-3H3
InChIKeyJZWSNLJFRXZVII-UHFFFAOYSA-N
MW390.34 g/mol
LogP2.73
Rot. Bonds6

About ethyl 7-(1-cyano-2-ethoxy-2-oxoethyl)-1-ethenyl-6,8-difluoro-4-oxoquinoline-3-carboxylate

ethyl 7-(1-cyano-2-ethoxy-2-oxoethyl)-1-ethenyl-6,8-difluoro-4-oxoquinoline-3-carboxylate (PubChem CID 22167238) has the molecular formula C19H16F2N2O5 and a molecular weight of 390.34 g/mol. Its IUPAC name is ethyl 7-(1-cyano-2-ethoxy-2-oxoethyl)-1-ethenyl-6,8-difluoro-4-oxoquinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 7-(1-cyano-2-ethoxy-2-oxoethyl)-1-ethenyl-6,8-difluoro-4-oxoquinoline-3-carboxylate
PubChem CID22167238
Molecular FormulaC19H16F2N2O5
Molecular Weight390.34 g/mol
Exact Mass390.10
IUPAC Nameethyl 7-(1-cyano-2-ethoxy-2-oxoethyl)-1-ethenyl-6,8-difluoro-4-oxoquinoline-3-carboxylate
SMILESC=Cn1cc(C(=O)OCC)c(=O)c2cc(F)c(C(C#N)C(=O)OCC)c(F)c21
InChIInChI=1S/C19H16F2N2O5/c1-4-23-9-12(19(26)28-6-3)17(24)10-7-13(20)14(15(21)16(10)23)11(8-22)18(25)27-5-2/h4,7,9,11H,1,5-6H2,2-3H3
InChIKeyJZWSNLJFRXZVII-UHFFFAOYSA-N
XLogP2.73
TPSA98.39 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.34
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze ethyl 7-(1-cyano-2-ethoxy-2-oxoethyl)-1-ethenyl-6,8-difluoro-4-oxoquinoline-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

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-cyclopropyl-6-fluoro-8-nitro-4-oxoquinoline-3-carboxylate
CID 14422906
ethyl 1-but-3-en-2-yl-6,7,8-trifluoro-4-oxoquinoline-3-carboxylate
CID 15717523
ethyl 1-ethenyl-6,7,8-trifluoro-5-methyl-4-oxoquinoline-3-carboxylate
CID 14651281
diethyl 2-(3-ethoxycarbonyl-6,8-difluoro-4-oxo-1-phenylquinolin-7-yl)propanedioate
CID 22167213
ethyl 7-(1-cyano-2-ethoxy-2-oxoethyl)-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylate
CID 14422910
ethyl 6,7,8-trifluoro-1-(methylcarbamoyl)-4-oxoquinoline-3-carboxylate
CID 141456927
ethyl 4-[1-cyano-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,3,5-trifluorobenzoate
CID 10337480
ethyl 1-cyclopropyl-8-ethenyl-6,7-difluoro-4-oxoquinoline-3-carboxylate
CID 19371459
ethyl 1-(3-chloroprop-1-en-2-yl)-6,7,8-trifluoro-4-oxoquinoline-3-carboxylate
CID 15094162
ethyl 1-acetamido-6,7,8-trifluoro-4-oxoquinoline-3-carboxylate
CID 141213468
ethyl 1-ethyl-6,7-difluoro-8-methoxy-4-oxoquinoline-3-carboxylate
CID 14099128

Frequently Asked Questions

What is the IUPAC name of ethyl 7-(1-cyano-2-ethoxy-2-oxoethyl)-1-ethenyl-6,8-difluoro-4-oxoquinoline-3-carboxylate?
The IUPAC name of ethyl 7-(1-cyano-2-ethoxy-2-oxoethyl)-1-ethenyl-6,8-difluoro-4-oxoquinoline-3-carboxylate (CID 22167238) is ethyl 7-(1-cyano-2-ethoxy-2-oxoethyl)-1-ethenyl-6,8-difluoro-4-oxoquinoline-3-carboxylate.
What is the SMILES notation for ethyl 7-(1-cyano-2-ethoxy-2-oxoethyl)-1-ethenyl-6,8-difluoro-4-oxoquinoline-3-carboxylate?
The canonical SMILES for ethyl 7-(1-cyano-2-ethoxy-2-oxoethyl)-1-ethenyl-6,8-difluoro-4-oxoquinoline-3-carboxylate is C=Cn1cc(C(=O)OCC)c(=O)c2cc(F)c(C(C#N)C(=O)OCC)c(F)c21.
What is the InChIKey of ethyl 7-(1-cyano-2-ethoxy-2-oxoethyl)-1-ethenyl-6,8-difluoro-4-oxoquinoline-3-carboxylate?
The InChIKey is JZWSNLJFRXZVII-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F2N2O5/c1-4-23-9-12(19(26)28-6-3)17(24)10-7-13(20)14(15(21)16(10)23)11(8-22)18(25)27-5-2/h4,7,9,11H,1,5-6H2,2-3H3.
What are the key properties of ethyl 7-(1-cyano-2-ethoxy-2-oxoethyl)-1-ethenyl-6,8-difluoro-4-oxoquinoline-3-carboxylate?
ethyl 7-(1-cyano-2-ethoxy-2-oxoethyl)-1-ethenyl-6,8-difluoro-4-oxoquinoline-3-carboxylate has a molecular weight of 390.34 g/mol, XLogP of 2.73, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-(1-cyano-2-ethoxy-2-oxoethyl)-1-ethenyl-6,8-difluoro-4-oxoquinoline-3-carboxylate is sourced from PubChem (CID 22167238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).