ethyl 5,8-difluoro-4-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]quinoline-3-carboxylate

C20H14F5NO3 — CID 68559575

IUPACethyl 5,8-difluoro-4-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]quinoline-3-carboxylate
SMILESCCOC(=O)c1cn(Cc2ccc(C(F)(F)F)cc2)c2c(F)ccc(F)c2c1=O
InChIInChI=1S/C20H14F5NO3/c1-2-29-19(28)13-10-26(9-11-3-5-12(6-4-11)20(23,24)25)17-15(22)8-7-14(21)16(17)18(13)27/h3-8,10H,2,9H2,1H3
InChIKeyLZPTUHRLMAIHIK-UHFFFAOYSA-N
MW411.33 g/mol
LogP4.52
Rot. Bonds4

About ethyl 5,8-difluoro-4-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]quinoline-3-carboxylate

ethyl 5,8-difluoro-4-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]quinoline-3-carboxylate (PubChem CID 68559575) has the molecular formula C20H14F5NO3 and a molecular weight of 411.33 g/mol. Its IUPAC name is ethyl 5,8-difluoro-4-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]quinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 5,8-difluoro-4-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]quinoline-3-carboxylate
PubChem CID68559575
Molecular FormulaC20H14F5NO3
Molecular Weight411.33 g/mol
Exact Mass411.09
IUPAC Nameethyl 5,8-difluoro-4-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]quinoline-3-carboxylate
SMILESCCOC(=O)c1cn(Cc2ccc(C(F)(F)F)cc2)c2c(F)ccc(F)c2c1=O
InChIInChI=1S/C20H14F5NO3/c1-2-29-19(28)13-10-26(9-11-3-5-12(6-4-11)20(23,24)25)17-15(22)8-7-14(21)16(17)18(13)27/h3-8,10H,2,9H2,1H3
InChIKeyLZPTUHRLMAIHIK-UHFFFAOYSA-N
XLogP4.52
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.33
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 5,8-difluoro-4-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]quinoline-3-carboxylate?
The IUPAC name of ethyl 5,8-difluoro-4-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]quinoline-3-carboxylate (CID 68559575) is ethyl 5,8-difluoro-4-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]quinoline-3-carboxylate.
What is the SMILES notation for ethyl 5,8-difluoro-4-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]quinoline-3-carboxylate?
The canonical SMILES for ethyl 5,8-difluoro-4-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]quinoline-3-carboxylate is CCOC(=O)c1cn(Cc2ccc(C(F)(F)F)cc2)c2c(F)ccc(F)c2c1=O.
What is the InChIKey of ethyl 5,8-difluoro-4-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]quinoline-3-carboxylate?
The InChIKey is LZPTUHRLMAIHIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14F5NO3/c1-2-29-19(28)13-10-26(9-11-3-5-12(6-4-11)20(23,24)25)17-15(22)8-7-14(21)16(17)18(13)27/h3-8,10H,2,9H2,1H3.
What are the key properties of ethyl 5,8-difluoro-4-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]quinoline-3-carboxylate?
ethyl 5,8-difluoro-4-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]quinoline-3-carboxylate has a molecular weight of 411.33 g/mol, XLogP of 4.52, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5,8-difluoro-4-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]quinoline-3-carboxylate is sourced from PubChem (CID 68559575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).