ethyl 4-oxo-1-(pyridin-4-ylmethyl)-7-(trifluoromethyl)quinoline-3-carboxylate

C19H15F3N2O3 — CID 53418155

IUPACethyl 4-oxo-1-(pyridin-4-ylmethyl)-7-(trifluoromethyl)quinoline-3-carboxylate
SMILESCCOC(=O)c1cn(Cc2ccncc2)c2cc(C(F)(F)F)ccc2c1=O
InChIInChI=1S/C19H15F3N2O3/c1-2-27-18(26)15-11-24(10-12-5-7-23-8-6-12)16-9-13(19(20,21)22)3-4-14(16)17(15)25/h3-9,11H,2,10H2,1H3
InChIKeyAHZPQUDNQYFICI-UHFFFAOYSA-N
MW376.33 g/mol
LogP3.64
Rot. Bonds4

About ethyl 4-oxo-1-(pyridin-4-ylmethyl)-7-(trifluoromethyl)quinoline-3-carboxylate

ethyl 4-oxo-1-(pyridin-4-ylmethyl)-7-(trifluoromethyl)quinoline-3-carboxylate (PubChem CID 53418155) has the molecular formula C19H15F3N2O3 and a molecular weight of 376.33 g/mol. Its IUPAC name is ethyl 4-oxo-1-(pyridin-4-ylmethyl)-7-(trifluoromethyl)quinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-oxo-1-(pyridin-4-ylmethyl)-7-(trifluoromethyl)quinoline-3-carboxylate
PubChem CID53418155
Molecular FormulaC19H15F3N2O3
Molecular Weight376.33 g/mol
Exact Mass376.10
IUPAC Nameethyl 4-oxo-1-(pyridin-4-ylmethyl)-7-(trifluoromethyl)quinoline-3-carboxylate
SMILESCCOC(=O)c1cn(Cc2ccncc2)c2cc(C(F)(F)F)ccc2c1=O
InChIInChI=1S/C19H15F3N2O3/c1-2-27-18(26)15-11-24(10-12-5-7-23-8-6-12)16-9-13(19(20,21)22)3-4-14(16)17(15)25/h3-9,11H,2,10H2,1H3
InChIKeyAHZPQUDNQYFICI-UHFFFAOYSA-N
XLogP3.64
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.33
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 6-fluoro-4-oxo-1-(pyridin-4-ylmethyl)-7-(trifluoromethyl)quinoline-3-carboxylate
CID 53418743
ethyl 4-oxo-1-propyl-7-(trifluoromethyl)quinoline-3-carboxylate
CID 53418149
ethyl 6-methyl-4-oxo-1-(pyridin-4-ylmethyl)quinoline-3-carboxylate
CID 143904177
ethyl 6-bromo-4-oxo-1-(pyridin-4-ylmethyl)-1,7-naphthyridine-3-carboxylate
CID 87918839
ethyl 7-chloro-6-fluoro-4-oxo-1-[[1-[4-(trifluoromethyl)phenyl]triazol-4-yl]methyl]quinoline-3-carboxylate
CID 139224733
ethyl 7-fluoro-1-[(3-fluorophenyl)methyl]-4-oxoquinoline-3-carboxylate
CID 53418933
ethyl 4-oxo-1-[[4-(trifluoromethoxy)phenyl]methyl]quinoline-3-carboxylate
CID 118585777
ethyl 5,8-difluoro-4-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]quinoline-3-carboxylate
CID 68559575
[6-ethoxycarbonyl-5-oxo-8-(pyridin-4-ylmethyl)-1,8-naphthyridin-3-yl]boronic acid
CID 140943983
ethyl 1-ethyl-7-(3-methyl-4-pyridinyl)-4-oxoquinoline-3-carboxylate
CID 13402590
ethyl 1-[(4-chlorophenyl)methyl]-6,7-dimethoxy-4-oxoquinoline-3-carboxylate
CID 53324666
ethyl 1-[(4-methoxycarbonylphenyl)methyl]-4-oxoquinoline-3-carboxylate
CID 122188100

Frequently Asked Questions

What is the IUPAC name of ethyl 4-oxo-1-(pyridin-4-ylmethyl)-7-(trifluoromethyl)quinoline-3-carboxylate?
The IUPAC name of ethyl 4-oxo-1-(pyridin-4-ylmethyl)-7-(trifluoromethyl)quinoline-3-carboxylate (CID 53418155) is ethyl 4-oxo-1-(pyridin-4-ylmethyl)-7-(trifluoromethyl)quinoline-3-carboxylate.
What is the SMILES notation for ethyl 4-oxo-1-(pyridin-4-ylmethyl)-7-(trifluoromethyl)quinoline-3-carboxylate?
The canonical SMILES for ethyl 4-oxo-1-(pyridin-4-ylmethyl)-7-(trifluoromethyl)quinoline-3-carboxylate is CCOC(=O)c1cn(Cc2ccncc2)c2cc(C(F)(F)F)ccc2c1=O.
What is the InChIKey of ethyl 4-oxo-1-(pyridin-4-ylmethyl)-7-(trifluoromethyl)quinoline-3-carboxylate?
The InChIKey is AHZPQUDNQYFICI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F3N2O3/c1-2-27-18(26)15-11-24(10-12-5-7-23-8-6-12)16-9-13(19(20,21)22)3-4-14(16)17(15)25/h3-9,11H,2,10H2,1H3.
What are the key properties of ethyl 4-oxo-1-(pyridin-4-ylmethyl)-7-(trifluoromethyl)quinoline-3-carboxylate?
ethyl 4-oxo-1-(pyridin-4-ylmethyl)-7-(trifluoromethyl)quinoline-3-carboxylate has a molecular weight of 376.33 g/mol, XLogP of 3.64, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-oxo-1-(pyridin-4-ylmethyl)-7-(trifluoromethyl)quinoline-3-carboxylate is sourced from PubChem (CID 53418155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).