ethyl 4-oxo-7-[[4-(trifluoromethoxy)phenyl]methyl]-1H-quinoline-3-carboxylate

C20H16F3NO4 — CID 90666489

IUPACethyl 4-oxo-7-[[4-(trifluoromethoxy)phenyl]methyl]-1H-quinoline-3-carboxylate
SMILESCCOC(=O)c1c[nH]c2cc(Cc3ccc(OC(F)(F)F)cc3)ccc2c1=O
InChIInChI=1S/C20H16F3NO4/c1-2-27-19(26)16-11-24-17-10-13(5-8-15(17)18(16)25)9-12-3-6-14(7-4-12)28-20(21,22)23/h3-8,10-11H,2,9H2,1H3,(H,24,25)
InChIKeyKJGVOPLPSLLLEP-UHFFFAOYSA-N
MW391.35 g/mol
LogP4.19
Rot. Bonds5

About ethyl 4-oxo-7-[[4-(trifluoromethoxy)phenyl]methyl]-1H-quinoline-3-carboxylate

ethyl 4-oxo-7-[[4-(trifluoromethoxy)phenyl]methyl]-1H-quinoline-3-carboxylate (PubChem CID 90666489) has the molecular formula C20H16F3NO4 and a molecular weight of 391.35 g/mol. Its IUPAC name is ethyl 4-oxo-7-[[4-(trifluoromethoxy)phenyl]methyl]-1H-quinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-oxo-7-[[4-(trifluoromethoxy)phenyl]methyl]-1H-quinoline-3-carboxylate
PubChem CID90666489
Molecular FormulaC20H16F3NO4
Molecular Weight391.35 g/mol
Exact Mass391.10
IUPAC Nameethyl 4-oxo-7-[[4-(trifluoromethoxy)phenyl]methyl]-1H-quinoline-3-carboxylate
SMILESCCOC(=O)c1c[nH]c2cc(Cc3ccc(OC(F)(F)F)cc3)ccc2c1=O
InChIInChI=1S/C20H16F3NO4/c1-2-27-19(26)16-11-24-17-10-13(5-8-15(17)18(16)25)9-12-3-6-14(7-4-12)28-20(21,22)23/h3-8,10-11H,2,9H2,1H3,(H,24,25)
InChIKeyKJGVOPLPSLLLEP-UHFFFAOYSA-N
XLogP4.19
TPSA68.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.35
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

Nequinate
CID 26383
1-(4-Methoxybenzyl)-4-oxo-1,4-dihydroquinoline-3-carboxylic acid
CID 1476756
Ethyl 6-methoxy-4-oxo-1,4-dihydroquinoline-3-carboxylate
CID 228284
Ethyl 4-hydroxy-7-trifluoromethyl-3-quinolinecarboxylate
CID 97019
3-methyl-2-[4-[[4-(trifluoromethoxy)phenyl]methyl]phenyl]-1H-quinolin-4-one
CID 56965231
6-Butyl-4-hydroxy-3-methoxycarbonyl-7-beta-phenoxyethoxyquinoline
CID 193550
ethyl 6-butyl-4-oxo-7-(2-phenoxyethoxy)-1H-quinoline-3-carboxylate
CID 132553883
methyl 7-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-4-oxo-1H-quinoline-3-carboxylate
CID 135126777
methyl 7-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-6-methyl-4-oxo-1H-quinoline-3-carboxylate
CID 135126780
methyl 4-oxo-6-pentyl-7-(2-phenoxyethoxy)-1H-quinoline-3-carboxylate
CID 140877888
methyl 6-ethyl-4-oxo-7-(2-phenoxyethoxy)-1H-quinoline-3-carboxylate
CID 140877891
methyl 4-oxo-7-(2-phenoxyethoxy)-1H-quinoline-3-carboxylate
CID 140877893

Frequently Asked Questions

What is the IUPAC name of ethyl 4-oxo-7-[[4-(trifluoromethoxy)phenyl]methyl]-1H-quinoline-3-carboxylate?
The IUPAC name of ethyl 4-oxo-7-[[4-(trifluoromethoxy)phenyl]methyl]-1H-quinoline-3-carboxylate (CID 90666489) is ethyl 4-oxo-7-[[4-(trifluoromethoxy)phenyl]methyl]-1H-quinoline-3-carboxylate.
What is the SMILES notation for ethyl 4-oxo-7-[[4-(trifluoromethoxy)phenyl]methyl]-1H-quinoline-3-carboxylate?
The canonical SMILES for ethyl 4-oxo-7-[[4-(trifluoromethoxy)phenyl]methyl]-1H-quinoline-3-carboxylate is CCOC(=O)c1c[nH]c2cc(Cc3ccc(OC(F)(F)F)cc3)ccc2c1=O.
What is the InChIKey of ethyl 4-oxo-7-[[4-(trifluoromethoxy)phenyl]methyl]-1H-quinoline-3-carboxylate?
The InChIKey is KJGVOPLPSLLLEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F3NO4/c1-2-27-19(26)16-11-24-17-10-13(5-8-15(17)18(16)25)9-12-3-6-14(7-4-12)28-20(21,22)23/h3-8,10-11H,2,9H2,1H3,(H,24,25).
What are the key properties of ethyl 4-oxo-7-[[4-(trifluoromethoxy)phenyl]methyl]-1H-quinoline-3-carboxylate?
ethyl 4-oxo-7-[[4-(trifluoromethoxy)phenyl]methyl]-1H-quinoline-3-carboxylate has a molecular weight of 391.35 g/mol, XLogP of 4.19, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-oxo-7-[[4-(trifluoromethoxy)phenyl]methyl]-1H-quinoline-3-carboxylate is sourced from PubChem (CID 90666489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).