ethyl 4-oxo-2-[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]-1H-quinoline-3-carboxylate

C24H17F3N2O4 — CID 73349355

IUPACethyl 4-oxo-2-[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]-1H-quinoline-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(-c3ccc(OC(F)(F)F)cc3)cn2)[nH]c2ccccc2c1=O
InChIInChI=1S/C24H17F3N2O4/c1-2-32-23(31)20-21(29-18-6-4-3-5-17(18)22(20)30)19-12-9-15(13-28-19)14-7-10-16(11-8-14)33-24(25,26)27/h3-13H,2H2,1H3,(H,29,30)
InChIKeyCPJWKHGZVDVYKT-UHFFFAOYSA-N
MW454.40 g/mol
LogP5.33
Rot. Bonds5

About ethyl 4-oxo-2-[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]-1H-quinoline-3-carboxylate

ethyl 4-oxo-2-[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]-1H-quinoline-3-carboxylate (PubChem CID 73349355) has the molecular formula C24H17F3N2O4 and a molecular weight of 454.40 g/mol. Its IUPAC name is ethyl 4-oxo-2-[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]-1H-quinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-oxo-2-[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]-1H-quinoline-3-carboxylate
PubChem CID73349355
Molecular FormulaC24H17F3N2O4
Molecular Weight454.40 g/mol
Exact Mass454.11
IUPAC Nameethyl 4-oxo-2-[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]-1H-quinoline-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(-c3ccc(OC(F)(F)F)cc3)cn2)[nH]c2ccccc2c1=O
InChIInChI=1S/C24H17F3N2O4/c1-2-32-23(31)20-21(29-18-6-4-3-5-17(18)22(20)30)19-12-9-15(13-28-19)14-7-10-16(11-8-14)33-24(25,26)27/h3-13H,2H2,1H3,(H,29,30)
InChIKeyCPJWKHGZVDVYKT-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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Frequently Asked Questions

What is the IUPAC name of ethyl 4-oxo-2-[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]-1H-quinoline-3-carboxylate?
The IUPAC name of ethyl 4-oxo-2-[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]-1H-quinoline-3-carboxylate (CID 73349355) is ethyl 4-oxo-2-[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]-1H-quinoline-3-carboxylate.
What is the SMILES notation for ethyl 4-oxo-2-[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]-1H-quinoline-3-carboxylate?
The canonical SMILES for ethyl 4-oxo-2-[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]-1H-quinoline-3-carboxylate is CCOC(=O)c1c(-c2ccc(-c3ccc(OC(F)(F)F)cc3)cn2)[nH]c2ccccc2c1=O.
What is the InChIKey of ethyl 4-oxo-2-[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]-1H-quinoline-3-carboxylate?
The InChIKey is CPJWKHGZVDVYKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17F3N2O4/c1-2-32-23(31)20-21(29-18-6-4-3-5-17(18)22(20)30)19-12-9-15(13-28-19)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-[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]-1H-quinoline-3-carboxylate?
ethyl 4-oxo-2-[5-[4-(trifluoromethoxy)phenyl]-2-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-[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]-1H-quinoline-3-carboxylate is sourced from PubChem (CID 73349355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).