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

C20H16F3NO4 — CID 118585777

IUPACethyl 4-oxo-1-[[4-(trifluoromethoxy)phenyl]methyl]quinoline-3-carboxylate
SMILESCCOC(=O)c1cn(Cc2ccc(OC(F)(F)F)cc2)c2ccccc2c1=O
InChIInChI=1S/C20H16F3NO4/c1-2-27-19(26)16-12-24(17-6-4-3-5-15(17)18(16)25)11-13-7-9-14(10-8-13)28-20(21,22)23/h3-10,12H,2,11H2,1H3
InChIKeyDHYJGPONFILKOQ-UHFFFAOYSA-N
MW391.35 g/mol
LogP4.13
Rot. Bonds5

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

ethyl 4-oxo-1-[[4-(trifluoromethoxy)phenyl]methyl]quinoline-3-carboxylate (PubChem CID 118585777) has the molecular formula C20H16F3NO4 and a molecular weight of 391.35 g/mol. Its IUPAC name is ethyl 4-oxo-1-[[4-(trifluoromethoxy)phenyl]methyl]quinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-oxo-1-[[4-(trifluoromethoxy)phenyl]methyl]quinoline-3-carboxylate
PubChem CID118585777
Molecular FormulaC20H16F3NO4
Molecular Weight391.35 g/mol
Exact Mass391.10
IUPAC Nameethyl 4-oxo-1-[[4-(trifluoromethoxy)phenyl]methyl]quinoline-3-carboxylate
SMILESCCOC(=O)c1cn(Cc2ccc(OC(F)(F)F)cc2)c2ccccc2c1=O
InChIInChI=1S/C20H16F3NO4/c1-2-27-19(26)16-12-24(17-6-4-3-5-15(17)18(16)25)11-13-7-9-14(10-8-13)28-20(21,22)23/h3-10,12H,2,11H2,1H3
InChIKeyDHYJGPONFILKOQ-UHFFFAOYSA-N
XLogP4.13
TPSA57.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.35
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 1-[(4-methoxycarbonylphenyl)methyl]-4-oxoquinoline-3-carboxylate
CID 122188100
ethyl 1-(3-methylbutyl)-4-oxoquinoline-3-carboxylate
CID 11580110
ethyl 1-[(4-bromophenyl)methyl]-5-fluoro-4-oxoquinoline-3-carboxylate
CID 135072615
ethyl 4-oxo-1-(pyridin-4-ylmethyl)-7-(trifluoromethyl)quinoline-3-carboxylate
CID 53418155
ethyl 7-fluoro-1-[(3-fluorophenyl)methyl]-4-oxoquinoline-3-carboxylate
CID 53418933
ethyl 5-methoxy-4-oxo-1-[(4-phenylphenyl)methyl]quinoline-3-carboxylate
CID 71734506
4-[(3-acetyl-4-oxoquinolin-1-yl)methyl]benzoic acid
CID 122188097
ethyl 6-methyl-4-oxo-1-(pyridin-4-ylmethyl)quinoline-3-carboxylate
CID 143904177
ethyl 1-[di(propan-2-yloxy)phosphorylmethyl]-4-oxoquinoline-3-carboxylate
CID 62707271
2-[1-benzyl-5-(trifluoromethoxy)indol-3-yl]-2-oxoacetic acid
CID 10133300
ethyl 1-[(4-chlorophenyl)methyl]-6,7-dimethoxy-4-oxoquinoline-3-carboxylate
CID 53324666
ethyl 5-amino-1-benzyl-6,7-difluoro-8-methoxy-4-oxoquinoline-3-carboxylate
CID 59002850

Frequently Asked Questions

What is the IUPAC name of ethyl 4-oxo-1-[[4-(trifluoromethoxy)phenyl]methyl]quinoline-3-carboxylate?
The IUPAC name of ethyl 4-oxo-1-[[4-(trifluoromethoxy)phenyl]methyl]quinoline-3-carboxylate (CID 118585777) is ethyl 4-oxo-1-[[4-(trifluoromethoxy)phenyl]methyl]quinoline-3-carboxylate.
What is the SMILES notation for ethyl 4-oxo-1-[[4-(trifluoromethoxy)phenyl]methyl]quinoline-3-carboxylate?
The canonical SMILES for ethyl 4-oxo-1-[[4-(trifluoromethoxy)phenyl]methyl]quinoline-3-carboxylate is CCOC(=O)c1cn(Cc2ccc(OC(F)(F)F)cc2)c2ccccc2c1=O.
What is the InChIKey of ethyl 4-oxo-1-[[4-(trifluoromethoxy)phenyl]methyl]quinoline-3-carboxylate?
The InChIKey is DHYJGPONFILKOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F3NO4/c1-2-27-19(26)16-12-24(17-6-4-3-5-15(17)18(16)25)11-13-7-9-14(10-8-13)28-20(21,22)23/h3-10,12H,2,11H2,1H3.
What are the key properties of ethyl 4-oxo-1-[[4-(trifluoromethoxy)phenyl]methyl]quinoline-3-carboxylate?
ethyl 4-oxo-1-[[4-(trifluoromethoxy)phenyl]methyl]quinoline-3-carboxylate has a molecular weight of 391.35 g/mol, XLogP of 4.13, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-oxo-1-[[4-(trifluoromethoxy)phenyl]methyl]quinoline-3-carboxylate is sourced from PubChem (CID 118585777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).