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

C26H20F3NO4 — CID 67607695

IUPACethyl 4-oxo-2-[4-[[4-(trifluoromethoxy)phenyl]methyl]phenyl]-1H-quinoline-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(Cc3ccc(OC(F)(F)F)cc3)cc2)[nH]c2ccccc2c1=O
InChIInChI=1S/C26H20F3NO4/c1-2-33-25(32)22-23(30-21-6-4-3-5-20(21)24(22)31)18-11-7-16(8-12-18)15-17-9-13-19(14-10-17)34-26(27,28)29/h3-14H,2,15H2,1H3,(H,30,31)
InChIKeyQEXFMOVKYCVRRK-UHFFFAOYSA-N
MW467.44 g/mol
LogP5.86
Rot. Bonds6

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

ethyl 4-oxo-2-[4-[[4-(trifluoromethoxy)phenyl]methyl]phenyl]-1H-quinoline-3-carboxylate (PubChem CID 67607695) has the molecular formula C26H20F3NO4 and a molecular weight of 467.44 g/mol. Its IUPAC name is ethyl 4-oxo-2-[4-[[4-(trifluoromethoxy)phenyl]methyl]phenyl]-1H-quinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-oxo-2-[4-[[4-(trifluoromethoxy)phenyl]methyl]phenyl]-1H-quinoline-3-carboxylate
PubChem CID67607695
Molecular FormulaC26H20F3NO4
Molecular Weight467.44 g/mol
Exact Mass467.13
IUPAC Nameethyl 4-oxo-2-[4-[[4-(trifluoromethoxy)phenyl]methyl]phenyl]-1H-quinoline-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(Cc3ccc(OC(F)(F)F)cc3)cc2)[nH]c2ccccc2c1=O
InChIInChI=1S/C26H20F3NO4/c1-2-33-25(32)22-23(30-21-6-4-3-5-20(21)24(22)31)18-11-7-16(8-12-18)15-17-9-13-19(14-10-17)34-26(27,28)29/h3-14H,2,15H2,1H3,(H,30,31)
InChIKeyQEXFMOVKYCVRRK-UHFFFAOYSA-N
XLogP5.86
TPSA68.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.44
LogP ≤ 55.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Related Compounds

1-(4-Methoxybenzyl)-4-oxo-1,4-dihydroquinoline-3-carboxylic acid
CID 1476756
2-(4-Methoxyphenyl)-4-quinolinol
CID 9547801
3-methyl-2-[4-[[4-(trifluoromethoxy)phenyl]methyl]phenyl]-1H-quinolin-4-one
CID 56965231
1-Hydroxy-3-methyl-2-[4-[[4-(trifluoromethoxy)phenyl]methyl]phenyl]quinolin-4-one
CID 67616724
5-Fluoro-3-Methyl-2-{4-[4-(Trifluoromethoxy)benzyl]phenyl}quinolin-4(1h)-One
CID 124222414
3-methyl-2-[4-[4-(trifluoromethoxy)phenyl]phenyl]-1H-quinolin-4-one
CID 67609434
2-methyl-3-{4-[4-(trifluoromethoxy)phenoxy]phenyl}quinolin-4(1H)-one
CID 70683648
6-fluoro-7-methoxy-2-methyl-3-[4-[4-(trifluoromethoxy)phenoxy]phenyl]-1H-quinolin-4-one
CID 86573311
methyl 7-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-4-oxo-1H-quinoline-3-carboxylate
CID 135126777
methyl 4-oxo-7-(2-phenoxyethoxy)-1H-quinoline-3-carboxylate
CID 140877893
methyl 4-oxo-7-(3-phenylpropoxy)-1H-quinoline-3-carboxylate
CID 140877936
5,7-difluoro-2-methyl-3-{4-[4-(trifluoromethoxy)phenoxy]phenyl}quinolin-4(1H)-one
CID 69478929

Frequently Asked Questions

What is the IUPAC name of ethyl 4-oxo-2-[4-[[4-(trifluoromethoxy)phenyl]methyl]phenyl]-1H-quinoline-3-carboxylate?
The IUPAC name of ethyl 4-oxo-2-[4-[[4-(trifluoromethoxy)phenyl]methyl]phenyl]-1H-quinoline-3-carboxylate (CID 67607695) is ethyl 4-oxo-2-[4-[[4-(trifluoromethoxy)phenyl]methyl]phenyl]-1H-quinoline-3-carboxylate.
What is the SMILES notation for ethyl 4-oxo-2-[4-[[4-(trifluoromethoxy)phenyl]methyl]phenyl]-1H-quinoline-3-carboxylate?
The canonical SMILES for ethyl 4-oxo-2-[4-[[4-(trifluoromethoxy)phenyl]methyl]phenyl]-1H-quinoline-3-carboxylate is CCOC(=O)c1c(-c2ccc(Cc3ccc(OC(F)(F)F)cc3)cc2)[nH]c2ccccc2c1=O.
What is the InChIKey of ethyl 4-oxo-2-[4-[[4-(trifluoromethoxy)phenyl]methyl]phenyl]-1H-quinoline-3-carboxylate?
The InChIKey is QEXFMOVKYCVRRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20F3NO4/c1-2-33-25(32)22-23(30-21-6-4-3-5-20(21)24(22)31)18-11-7-16(8-12-18)15-17-9-13-19(14-10-17)34-26(27,28)29/h3-14H,2,15H2,1H3,(H,30,31).
What are the key properties of ethyl 4-oxo-2-[4-[[4-(trifluoromethoxy)phenyl]methyl]phenyl]-1H-quinoline-3-carboxylate?
ethyl 4-oxo-2-[4-[[4-(trifluoromethoxy)phenyl]methyl]phenyl]-1H-quinoline-3-carboxylate has a molecular weight of 467.44 g/mol, XLogP of 5.86, 6 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]methyl]phenyl]-1H-quinoline-3-carboxylate is sourced from PubChem (CID 67607695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).