[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 5-ethoxy-3-methyl-1-benzofuran-2-carboxylate

C16H16F3NO5 — CID 2640021

IUPAC[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 5-ethoxy-3-methyl-1-benzofuran-2-carboxylate
SMILESCCOc1ccc2oc(C(=O)OCC(=O)NCC(F)(F)F)c(C)c2c1
InChIInChI=1S/C16H16F3NO5/c1-3-23-10-4-5-12-11(6-10)9(2)14(25-12)15(22)24-7-13(21)20-8-16(17,18)19/h4-6H,3,7-8H2,1-2H3,(H,20,21)
InChIKeyTYOMNSZIHBKPSH-UHFFFAOYSA-N
MW359.30 g/mol
LogP2.98
Rot. Bonds6

About [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 5-ethoxy-3-methyl-1-benzofuran-2-carboxylate

[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 5-ethoxy-3-methyl-1-benzofuran-2-carboxylate (PubChem CID 2640021) has the molecular formula C16H16F3NO5 and a molecular weight of 359.30 g/mol. Its IUPAC name is [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 5-ethoxy-3-methyl-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 5-ethoxy-3-methyl-1-benzofuran-2-carboxylate
PubChem CID2640021
Molecular FormulaC16H16F3NO5
Molecular Weight359.30 g/mol
Exact Mass359.10
IUPAC Name[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 5-ethoxy-3-methyl-1-benzofuran-2-carboxylate
SMILESCCOc1ccc2oc(C(=O)OCC(=O)NCC(F)(F)F)c(C)c2c1
InChIInChI=1S/C16H16F3NO5/c1-3-23-10-4-5-12-11(6-10)9(2)14(25-12)15(22)24-7-13(21)20-8-16(17,18)19/h4-6H,3,7-8H2,1-2H3,(H,20,21)
InChIKeyTYOMNSZIHBKPSH-UHFFFAOYSA-N
XLogP2.98
TPSA77.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.30
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-[2-(4-ethoxyphenoxy)ethylamino]-2-oxoethyl] 5-methoxy-3-methyl-1-benzofuran-2-carboxylate
CID 55399756
[2-[[2-(2,3-dimethylanilino)-2-oxoethyl]amino]-2-oxoethyl] 5-ethoxy-3-methyl-1-benzofuran-2-carboxylate
CID 18287307
[2-[4-(butanoylamino)phenyl]-2-oxoethyl] 5-ethoxy-3-methyl-1-benzofuran-2-carboxylate
CID 18229780
[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl] 5-methoxy-3-methyl-1-benzofuran-2-carboxylate
CID 7186827
[2-oxo-2-(propylcarbamoylamino)ethyl] 5-methoxy-3-methyl-1-benzofuran-2-carboxylate
CID 7186892
[2-oxo-2-(2-phenoxyethylamino)ethyl] 5-methoxy-3-methyl-1-benzofuran-2-carboxylate
CID 8522616
[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl] 5-ethoxy-3-methyl-1-benzofuran-2-carboxylate
CID 5031453
[(2S)-1-(tert-butylamino)-1-oxopropan-2-yl] 5-ethoxy-3-methyl-1-benzofuran-2-carboxylate
CID 8736698
(4-cyanophenyl)methyl 5-ethoxy-3-methyl-1-benzofuran-2-carboxylate
CID 4542800
[2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 5-ethoxy-3-methyl-1-benzofuran-2-carboxylate
CID 40607199
[2-(3,5-dimethoxyanilino)-2-oxoethyl] 5-methoxy-3-methyl-1-benzofuran-2-carboxylate
CID 55305040
ethyl 3-methyl-5-(3-phenylpropoxy)-1-benzofuran-2-carboxylate
CID 169244606

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 5-ethoxy-3-methyl-1-benzofuran-2-carboxylate?
The IUPAC name of [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 5-ethoxy-3-methyl-1-benzofuran-2-carboxylate (CID 2640021) is [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 5-ethoxy-3-methyl-1-benzofuran-2-carboxylate.
What is the SMILES notation for [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 5-ethoxy-3-methyl-1-benzofuran-2-carboxylate?
The canonical SMILES for [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 5-ethoxy-3-methyl-1-benzofuran-2-carboxylate is CCOc1ccc2oc(C(=O)OCC(=O)NCC(F)(F)F)c(C)c2c1.
What is the InChIKey of [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 5-ethoxy-3-methyl-1-benzofuran-2-carboxylate?
The InChIKey is TYOMNSZIHBKPSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F3NO5/c1-3-23-10-4-5-12-11(6-10)9(2)14(25-12)15(22)24-7-13(21)20-8-16(17,18)19/h4-6H,3,7-8H2,1-2H3,(H,20,21).
What are the key properties of [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 5-ethoxy-3-methyl-1-benzofuran-2-carboxylate?
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 5-ethoxy-3-methyl-1-benzofuran-2-carboxylate has a molecular weight of 359.30 g/mol, XLogP of 2.98, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 5-ethoxy-3-methyl-1-benzofuran-2-carboxylate is sourced from PubChem (CID 2640021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).