[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 2-(5,6-dimethyl-1-benzofuran-3-yl)acetate

C21H18F3NO5 — CID 18268873

IUPAC[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 2-(5,6-dimethyl-1-benzofuran-3-yl)acetate
SMILESCc1cc2occ(CC(=O)OCC(=O)Nc3ccc(OC(F)(F)F)cc3)c2cc1C
InChIInChI=1S/C21H18F3NO5/c1-12-7-17-14(10-28-18(17)8-13(12)2)9-20(27)29-11-19(26)25-15-3-5-16(6-4-15)30-21(22,23)24/h3-8,10H,9,11H2,1-2H3,(H,25,26)
InChIKeyNCUKLPUFTVFHIW-UHFFFAOYSA-N
MW421.37 g/mol
LogP4.67
Rot. Bonds6

About [2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 2-(5,6-dimethyl-1-benzofuran-3-yl)acetate

[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 2-(5,6-dimethyl-1-benzofuran-3-yl)acetate (PubChem CID 18268873) has the molecular formula C21H18F3NO5 and a molecular weight of 421.37 g/mol. Its IUPAC name is [2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 2-(5,6-dimethyl-1-benzofuran-3-yl)acetate.

Molecular Properties

Compound Name[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 2-(5,6-dimethyl-1-benzofuran-3-yl)acetate
PubChem CID18268873
Molecular FormulaC21H18F3NO5
Molecular Weight421.37 g/mol
Exact Mass421.11
IUPAC Name[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 2-(5,6-dimethyl-1-benzofuran-3-yl)acetate
SMILESCc1cc2occ(CC(=O)OCC(=O)Nc3ccc(OC(F)(F)F)cc3)c2cc1C
InChIInChI=1S/C21H18F3NO5/c1-12-7-17-14(10-28-18(17)8-13(12)2)9-20(27)29-11-19(26)25-15-3-5-16(6-4-15)30-21(22,23)24/h3-8,10H,9,11H2,1-2H3,(H,25,26)
InChIKeyNCUKLPUFTVFHIW-UHFFFAOYSA-N
XLogP4.67
TPSA77.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.37
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 2-(5,6-dimethyl-1-benzofuran-3-yl)acetate with MolForge

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Related Compounds

[2-(4-ethoxyanilino)-2-oxoethyl] 2-(5,6-dimethyl-1-benzofuran-3-yl)acetate
CID 7252001
[2-(4-methoxyanilino)-2-oxoethyl] 2-(6-methyl-1-benzofuran-3-yl)acetate
CID 8525277
[2-(4-acetamidoanilino)-2-oxoethyl] 2-(6-methyl-1-benzofuran-3-yl)acetate
CID 8525331
[2-(methylcarbamoylamino)-2-oxoethyl] 2-(5,6-dimethyl-1-benzofuran-3-yl)acetate
CID 7251818
[2-(2,3-dimethylanilino)-2-oxoethyl] 2-(5,6-dimethyl-1-benzofuran-3-yl)acetate
CID 7251943
[2-(4-methoxyanilino)-2-oxoethyl] 2-(6-hydroxy-1-benzofuran-3-yl)acetate
CID 7807175
[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl] 2-(5,6-dimethyl-1-benzofuran-3-yl)acetate
CID 41069551
2-(5,6-dimethyl-1-benzofuran-3-yl)-N-(4-fluorophenyl)acetamide
CID 7733151
[2-(4-fluoroanilino)-2-oxoethyl] 2-(6-hydroxy-1-benzofuran-3-yl)acetate
CID 7415410
[2-(3,5-dimethoxyanilino)-2-oxoethyl] 2-(6-methoxy-1-benzofuran-3-yl)acetate
CID 2128721
methyl 4-[[2-[2-(6-hydroxy-1-benzofuran-3-yl)acetyl]oxyacetyl]amino]benzoate
CID 7807198
[2-[2-(2-fluorobenzoyl)hydrazinyl]-2-oxoethyl] 2-(5,6-dimethyl-1-benzofuran-3-yl)acetate
CID 7251815

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 2-(5,6-dimethyl-1-benzofuran-3-yl)acetate?
The IUPAC name of [2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 2-(5,6-dimethyl-1-benzofuran-3-yl)acetate (CID 18268873) is [2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 2-(5,6-dimethyl-1-benzofuran-3-yl)acetate.
What is the SMILES notation for [2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 2-(5,6-dimethyl-1-benzofuran-3-yl)acetate?
The canonical SMILES for [2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 2-(5,6-dimethyl-1-benzofuran-3-yl)acetate is Cc1cc2occ(CC(=O)OCC(=O)Nc3ccc(OC(F)(F)F)cc3)c2cc1C.
What is the InChIKey of [2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 2-(5,6-dimethyl-1-benzofuran-3-yl)acetate?
The InChIKey is NCUKLPUFTVFHIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3NO5/c1-12-7-17-14(10-28-18(17)8-13(12)2)9-20(27)29-11-19(26)25-15-3-5-16(6-4-15)30-21(22,23)24/h3-8,10H,9,11H2,1-2H3,(H,25,26).
What are the key properties of [2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 2-(5,6-dimethyl-1-benzofuran-3-yl)acetate?
[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 2-(5,6-dimethyl-1-benzofuran-3-yl)acetate has a molecular weight of 421.37 g/mol, XLogP of 4.67, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 2-(5,6-dimethyl-1-benzofuran-3-yl)acetate is sourced from PubChem (CID 18268873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).