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

C19H14F3NO3 — CID 155209401

IUPACethyl 4-oxo-2-[3-(trifluoromethyl)phenyl]-1H-quinoline-6-carboxylate
SMILESCCOC(=O)c1ccc2[nH]c(-c3cccc(C(F)(F)F)c3)cc(=O)c2c1
InChIInChI=1S/C19H14F3NO3/c1-2-26-18(25)12-6-7-15-14(9-12)17(24)10-16(23-15)11-4-3-5-13(8-11)19(20,21)22/h3-10H,2H2,1H3,(H,23,24)
InChIKeyNLOMFPVBEVTNDA-UHFFFAOYSA-N
MW361.32 g/mol
LogP4.39
Rot. Bonds3

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

ethyl 4-oxo-2-[3-(trifluoromethyl)phenyl]-1H-quinoline-6-carboxylate (PubChem CID 155209401) has the molecular formula C19H14F3NO3 and a molecular weight of 361.32 g/mol. Its IUPAC name is ethyl 4-oxo-2-[3-(trifluoromethyl)phenyl]-1H-quinoline-6-carboxylate.

Molecular Properties

Compound Nameethyl 4-oxo-2-[3-(trifluoromethyl)phenyl]-1H-quinoline-6-carboxylate
PubChem CID155209401
Molecular FormulaC19H14F3NO3
Molecular Weight361.32 g/mol
Exact Mass361.09
IUPAC Nameethyl 4-oxo-2-[3-(trifluoromethyl)phenyl]-1H-quinoline-6-carboxylate
SMILESCCOC(=O)c1ccc2[nH]c(-c3cccc(C(F)(F)F)c3)cc(=O)c2c1
InChIInChI=1S/C19H14F3NO3/c1-2-26-18(25)12-6-7-15-14(9-12)17(24)10-16(23-15)11-4-3-5-13(8-11)19(20,21)22/h3-10H,2H2,1H3,(H,23,24)
InChIKeyNLOMFPVBEVTNDA-UHFFFAOYSA-N
XLogP4.39
TPSA59.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.32
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

CID 5632
CID 5632
CID 12914
CID 12914
CID 11529633
CID 11529633
CID 759219
CID 759219
CID 232605
CID 232605
CID 2737196
CID 2737196
CID 11594914
CID 11594914
CID 11521754
CID 11521754
CID 2449194
CID 2449194
CID 23931097
CID 23931097
CID 691731
CID 691731
CID 868130
CID 868130

Frequently Asked Questions

What is the IUPAC name of ethyl 4-oxo-2-[3-(trifluoromethyl)phenyl]-1H-quinoline-6-carboxylate?
The IUPAC name of ethyl 4-oxo-2-[3-(trifluoromethyl)phenyl]-1H-quinoline-6-carboxylate (CID 155209401) is ethyl 4-oxo-2-[3-(trifluoromethyl)phenyl]-1H-quinoline-6-carboxylate.
What is the SMILES notation for ethyl 4-oxo-2-[3-(trifluoromethyl)phenyl]-1H-quinoline-6-carboxylate?
The canonical SMILES for ethyl 4-oxo-2-[3-(trifluoromethyl)phenyl]-1H-quinoline-6-carboxylate is CCOC(=O)c1ccc2[nH]c(-c3cccc(C(F)(F)F)c3)cc(=O)c2c1.
What is the InChIKey of ethyl 4-oxo-2-[3-(trifluoromethyl)phenyl]-1H-quinoline-6-carboxylate?
The InChIKey is NLOMFPVBEVTNDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14F3NO3/c1-2-26-18(25)12-6-7-15-14(9-12)17(24)10-16(23-15)11-4-3-5-13(8-11)19(20,21)22/h3-10H,2H2,1H3,(H,23,24).
What are the key properties of ethyl 4-oxo-2-[3-(trifluoromethyl)phenyl]-1H-quinoline-6-carboxylate?
ethyl 4-oxo-2-[3-(trifluoromethyl)phenyl]-1H-quinoline-6-carboxylate has a molecular weight of 361.32 g/mol, XLogP of 4.39, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-oxo-2-[3-(trifluoromethyl)phenyl]-1H-quinoline-6-carboxylate is sourced from PubChem (CID 155209401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).