ethyl 2-methyl-4-oxo-7-[[4-(trifluoromethoxy)phenyl]methyl]-1H-quinoline-3-carboxylate

C21H18F3NO4 — CID 73350929

IUPACethyl 2-methyl-4-oxo-7-[[4-(trifluoromethoxy)phenyl]methyl]-1H-quinoline-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c2cc(Cc3ccc(OC(F)(F)F)cc3)ccc2c1=O
InChIInChI=1S/C21H18F3NO4/c1-3-28-20(27)18-12(2)25-17-11-14(6-9-16(17)19(18)26)10-13-4-7-15(8-5-13)29-21(22,23)24/h4-9,11H,3,10H2,1-2H3,(H,25,26)
InChIKeyNRAUEOICUKPSMH-UHFFFAOYSA-N
MW405.37 g/mol
LogP4.50
Rot. Bonds5

About ethyl 2-methyl-4-oxo-7-[[4-(trifluoromethoxy)phenyl]methyl]-1H-quinoline-3-carboxylate

ethyl 2-methyl-4-oxo-7-[[4-(trifluoromethoxy)phenyl]methyl]-1H-quinoline-3-carboxylate (PubChem CID 73350929) has the molecular formula C21H18F3NO4 and a molecular weight of 405.37 g/mol. Its IUPAC name is ethyl 2-methyl-4-oxo-7-[[4-(trifluoromethoxy)phenyl]methyl]-1H-quinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-methyl-4-oxo-7-[[4-(trifluoromethoxy)phenyl]methyl]-1H-quinoline-3-carboxylate
PubChem CID73350929
Molecular FormulaC21H18F3NO4
Molecular Weight405.37 g/mol
Exact Mass405.12
IUPAC Nameethyl 2-methyl-4-oxo-7-[[4-(trifluoromethoxy)phenyl]methyl]-1H-quinoline-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c2cc(Cc3ccc(OC(F)(F)F)cc3)ccc2c1=O
InChIInChI=1S/C21H18F3NO4/c1-3-28-20(27)18-12(2)25-17-11-14(6-9-16(17)19(18)26)10-13-4-7-15(8-5-13)29-21(22,23)24/h4-9,11H,3,10H2,1-2H3,(H,25,26)
InChIKeyNRAUEOICUKPSMH-UHFFFAOYSA-N
XLogP4.50
TPSA68.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.37
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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
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
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
Ethyl 4-hydroxy-6-(trifluoromethoxy)-3-quinolinecarboxylate
CID 723202
2-methyl-3-[4-[[4-(trifluoromethoxy)phenyl]methyl]phenyl]-1H-quinolin-4-one
CID 70696277
ethyl 7-methoxy-2-(3-methoxyphenyl)-4-oxo-1H-quinoline-3-carboxylate
CID 45103531

Frequently Asked Questions

What is the IUPAC name of ethyl 2-methyl-4-oxo-7-[[4-(trifluoromethoxy)phenyl]methyl]-1H-quinoline-3-carboxylate?
The IUPAC name of ethyl 2-methyl-4-oxo-7-[[4-(trifluoromethoxy)phenyl]methyl]-1H-quinoline-3-carboxylate (CID 73350929) is ethyl 2-methyl-4-oxo-7-[[4-(trifluoromethoxy)phenyl]methyl]-1H-quinoline-3-carboxylate.
What is the SMILES notation for ethyl 2-methyl-4-oxo-7-[[4-(trifluoromethoxy)phenyl]methyl]-1H-quinoline-3-carboxylate?
The canonical SMILES for ethyl 2-methyl-4-oxo-7-[[4-(trifluoromethoxy)phenyl]methyl]-1H-quinoline-3-carboxylate is CCOC(=O)c1c(C)[nH]c2cc(Cc3ccc(OC(F)(F)F)cc3)ccc2c1=O.
What is the InChIKey of ethyl 2-methyl-4-oxo-7-[[4-(trifluoromethoxy)phenyl]methyl]-1H-quinoline-3-carboxylate?
The InChIKey is NRAUEOICUKPSMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3NO4/c1-3-28-20(27)18-12(2)25-17-11-14(6-9-16(17)19(18)26)10-13-4-7-15(8-5-13)29-21(22,23)24/h4-9,11H,3,10H2,1-2H3,(H,25,26).
What are the key properties of ethyl 2-methyl-4-oxo-7-[[4-(trifluoromethoxy)phenyl]methyl]-1H-quinoline-3-carboxylate?
ethyl 2-methyl-4-oxo-7-[[4-(trifluoromethoxy)phenyl]methyl]-1H-quinoline-3-carboxylate has a molecular weight of 405.37 g/mol, XLogP of 4.50, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methyl-4-oxo-7-[[4-(trifluoromethoxy)phenyl]methyl]-1H-quinoline-3-carboxylate is sourced from PubChem (CID 73350929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).