ethyl 4-oxo-2-[6-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]-1H-quinoline-3-carboxylate

C24H17F3N2O4 — CID 67889905

IUPACethyl 4-oxo-2-[6-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]-1H-quinoline-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(-c3ccc(OC(F)(F)F)cc3)nc2)[nH]c2ccccc2c1=O
InChIInChI=1S/C24H17F3N2O4/c1-2-32-23(31)20-21(29-19-6-4-3-5-17(19)22(20)30)15-9-12-18(28-13-15)14-7-10-16(11-8-14)33-24(25,26)27/h3-13H,2H2,1H3,(H,29,30)
InChIKeyPPGQAFTXTJJYFF-UHFFFAOYSA-N
MW454.40 g/mol
LogP5.33
Rot. Bonds5

About ethyl 4-oxo-2-[6-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]-1H-quinoline-3-carboxylate

ethyl 4-oxo-2-[6-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]-1H-quinoline-3-carboxylate (PubChem CID 67889905) has the molecular formula C24H17F3N2O4 and a molecular weight of 454.40 g/mol. Its IUPAC name is ethyl 4-oxo-2-[6-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]-1H-quinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-oxo-2-[6-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]-1H-quinoline-3-carboxylate
PubChem CID67889905
Molecular FormulaC24H17F3N2O4
Molecular Weight454.40 g/mol
Exact Mass454.11
IUPAC Nameethyl 4-oxo-2-[6-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]-1H-quinoline-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(-c3ccc(OC(F)(F)F)cc3)nc2)[nH]c2ccccc2c1=O
InChIInChI=1S/C24H17F3N2O4/c1-2-32-23(31)20-21(29-19-6-4-3-5-17(19)22(20)30)15-9-12-18(28-13-15)14-7-10-16(11-8-14)33-24(25,26)27/h3-13H,2H2,1H3,(H,29,30)
InChIKeyPPGQAFTXTJJYFF-UHFFFAOYSA-N
XLogP5.33
TPSA81.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.40
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 4-oxo-2-[4-[4-(trifluoromethoxy)phenyl]phenyl]-1H-quinoline-3-carboxylate
CID 67607592
ethyl 2-(4-methoxyphenyl)-4-oxo-1H-quinoline-3-carboxylate
CID 3022167
ethyl 7-chloro-4-oxo-2-[4-[4-(trifluoromethoxy)phenoxy]phenyl]-1H-quinoline-3-carboxylate
CID 67607696
ethyl 2-[4-(trifluoromethoxy)phenoxy]-1H-indole-3-carboxylate
CID 159808887
3-methyl-2-[3-methyl-6-[4-(trifluoromethoxy)phenyl]imidazo[1,2-a]pyrazin-2-yl]-1H-quinolin-4-one
CID 165401292
ethyl 2-methyl-6-[4-(trifluoromethoxy)phenyl]-4-(trifluoromethyl)pyridine-3-carboxylate
CID 76852879
1-[6-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]propan-1-one
CID 67889873
ethyl 2-(4-tert-butylphenyl)-7-methoxy-4-oxo-1H-quinoline-3-carboxylate
CID 46884105
ethyl 2-(3,4-dichlorophenyl)-7-methoxy-4-oxo-1H-quinoline-3-carboxylate
CID 46884108
2-(hydroxymethyl)-6-methyl-3-[6-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]-1H-pyridin-4-one
CID 70825126
3-chloro-2-[4-[[4-(trifluoromethoxy)phenyl]methyl]phenyl]-1H-quinolin-4-one
CID 67617538
ethyl 2-(2-chlorophenyl)-6-methoxy-4-oxo-1H-quinoline-3-carboxylate
CID 22480990

Frequently Asked Questions

What is the IUPAC name of ethyl 4-oxo-2-[6-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]-1H-quinoline-3-carboxylate?
The IUPAC name of ethyl 4-oxo-2-[6-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]-1H-quinoline-3-carboxylate (CID 67889905) is ethyl 4-oxo-2-[6-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]-1H-quinoline-3-carboxylate.
What is the SMILES notation for ethyl 4-oxo-2-[6-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]-1H-quinoline-3-carboxylate?
The canonical SMILES for ethyl 4-oxo-2-[6-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]-1H-quinoline-3-carboxylate is CCOC(=O)c1c(-c2ccc(-c3ccc(OC(F)(F)F)cc3)nc2)[nH]c2ccccc2c1=O.
What is the InChIKey of ethyl 4-oxo-2-[6-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]-1H-quinoline-3-carboxylate?
The InChIKey is PPGQAFTXTJJYFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17F3N2O4/c1-2-32-23(31)20-21(29-19-6-4-3-5-17(19)22(20)30)15-9-12-18(28-13-15)14-7-10-16(11-8-14)33-24(25,26)27/h3-13H,2H2,1H3,(H,29,30).
What are the key properties of ethyl 4-oxo-2-[6-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]-1H-quinoline-3-carboxylate?
ethyl 4-oxo-2-[6-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]-1H-quinoline-3-carboxylate has a molecular weight of 454.40 g/mol, XLogP of 5.33, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-oxo-2-[6-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]-1H-quinoline-3-carboxylate is sourced from PubChem (CID 67889905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).