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

C25H18F3NO4 — CID 67607592

IUPACethyl 4-oxo-2-[4-[4-(trifluoromethoxy)phenyl]phenyl]-1H-quinoline-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(-c3ccc(OC(F)(F)F)cc3)cc2)[nH]c2ccccc2c1=O
InChIInChI=1S/C25H18F3NO4/c1-2-32-24(31)21-22(29-20-6-4-3-5-19(20)23(21)30)17-9-7-15(8-10-17)16-11-13-18(14-12-16)33-25(26,27)28/h3-14H,2H2,1H3,(H,29,30)
InChIKeyDTTDYOKPXWXECQ-UHFFFAOYSA-N
MW453.42 g/mol
LogP5.94
Rot. Bonds5

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

ethyl 4-oxo-2-[4-[4-(trifluoromethoxy)phenyl]phenyl]-1H-quinoline-3-carboxylate (PubChem CID 67607592) has the molecular formula C25H18F3NO4 and a molecular weight of 453.42 g/mol. Its IUPAC name is ethyl 4-oxo-2-[4-[4-(trifluoromethoxy)phenyl]phenyl]-1H-quinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-oxo-2-[4-[4-(trifluoromethoxy)phenyl]phenyl]-1H-quinoline-3-carboxylate
PubChem CID67607592
Molecular FormulaC25H18F3NO4
Molecular Weight453.42 g/mol
Exact Mass453.12
IUPAC Nameethyl 4-oxo-2-[4-[4-(trifluoromethoxy)phenyl]phenyl]-1H-quinoline-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(-c3ccc(OC(F)(F)F)cc3)cc2)[nH]c2ccccc2c1=O
InChIInChI=1S/C25H18F3NO4/c1-2-32-24(31)21-22(29-20-6-4-3-5-19(20)23(21)30)17-9-7-15(8-10-17)16-11-13-18(14-12-16)33-25(26,27)28/h3-14H,2H2,1H3,(H,29,30)
InChIKeyDTTDYOKPXWXECQ-UHFFFAOYSA-N
XLogP5.94
TPSA68.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.42
LogP ≤ 55.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 4-oxo-2-[6-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]-1H-quinoline-3-carboxylate
CID 67889905
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
ethyl 2-(4-tert-butylphenyl)-7-methoxy-4-oxo-1H-quinoline-3-carboxylate
CID 46884105
3-chloro-2-[4-[[4-(trifluoromethoxy)phenyl]methyl]phenyl]-1H-quinolin-4-one
CID 67617538
ethyl 2-phenyl-5-[4-(trifluoromethoxy)phenyl]-1H-pyrrole-3-carboxylate
CID 170695775
3-methyl-2-[3-[[4-(trifluoromethoxy)phenyl]methyl]phenyl]-1H-quinolin-4-one
CID 67617590
ethyl 2-(3,4-dichlorophenyl)-7-methoxy-4-oxo-1H-quinoline-3-carboxylate
CID 46884108
ethyl 2-(2-chlorophenyl)-6-methoxy-4-oxo-1H-quinoline-3-carboxylate
CID 22480990
ethyl 4-oxo-2-(1H-pyrrol-2-yl)-7-(trifluoromethyl)-1H-quinoline-3-carboxylate
CID 142432557
ethyl 2-[(4-methoxyphenyl)methylsulfanyl]-4-oxo-1H-quinoline-3-carboxylate
CID 14885000

Frequently Asked Questions

What is the IUPAC name of ethyl 4-oxo-2-[4-[4-(trifluoromethoxy)phenyl]phenyl]-1H-quinoline-3-carboxylate?
The IUPAC name of ethyl 4-oxo-2-[4-[4-(trifluoromethoxy)phenyl]phenyl]-1H-quinoline-3-carboxylate (CID 67607592) is ethyl 4-oxo-2-[4-[4-(trifluoromethoxy)phenyl]phenyl]-1H-quinoline-3-carboxylate.
What is the SMILES notation for ethyl 4-oxo-2-[4-[4-(trifluoromethoxy)phenyl]phenyl]-1H-quinoline-3-carboxylate?
The canonical SMILES for ethyl 4-oxo-2-[4-[4-(trifluoromethoxy)phenyl]phenyl]-1H-quinoline-3-carboxylate is CCOC(=O)c1c(-c2ccc(-c3ccc(OC(F)(F)F)cc3)cc2)[nH]c2ccccc2c1=O.
What is the InChIKey of ethyl 4-oxo-2-[4-[4-(trifluoromethoxy)phenyl]phenyl]-1H-quinoline-3-carboxylate?
The InChIKey is DTTDYOKPXWXECQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18F3NO4/c1-2-32-24(31)21-22(29-20-6-4-3-5-19(20)23(21)30)17-9-7-15(8-10-17)16-11-13-18(14-12-16)33-25(26,27)28/h3-14H,2H2,1H3,(H,29,30).
What are the key properties of ethyl 4-oxo-2-[4-[4-(trifluoromethoxy)phenyl]phenyl]-1H-quinoline-3-carboxylate?
ethyl 4-oxo-2-[4-[4-(trifluoromethoxy)phenyl]phenyl]-1H-quinoline-3-carboxylate has a molecular weight of 453.42 g/mol, XLogP of 5.94, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-oxo-2-[4-[4-(trifluoromethoxy)phenyl]phenyl]-1H-quinoline-3-carboxylate is sourced from PubChem (CID 67607592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).