[2-(3-methyl-1-benzofuran-2-yl)-2-oxoethyl] 2-[[4-(trifluoromethyl)benzoyl]amino]acetate

C21H16F3NO5 — CID 31228854

IUPAC[2-(3-methyl-1-benzofuran-2-yl)-2-oxoethyl] 2-[[4-(trifluoromethyl)benzoyl]amino]acetate
SMILESCc1c(C(=O)COC(=O)CNC(=O)c2ccc(C(F)(F)F)cc2)oc2ccccc12
InChIInChI=1S/C21H16F3NO5/c1-12-15-4-2-3-5-17(15)30-19(12)16(26)11-29-18(27)10-25-20(28)13-6-8-14(9-7-13)21(22,23)24/h2-9H,10-11H2,1H3,(H,25,28)
InChIKeyLCBULBMTVRTHPJ-UHFFFAOYSA-N
MW419.36 g/mol
LogP3.92
Rot. Bonds6

About [2-(3-methyl-1-benzofuran-2-yl)-2-oxoethyl] 2-[[4-(trifluoromethyl)benzoyl]amino]acetate

[2-(3-methyl-1-benzofuran-2-yl)-2-oxoethyl] 2-[[4-(trifluoromethyl)benzoyl]amino]acetate (PubChem CID 31228854) has the molecular formula C21H16F3NO5 and a molecular weight of 419.36 g/mol. Its IUPAC name is [2-(3-methyl-1-benzofuran-2-yl)-2-oxoethyl] 2-[[4-(trifluoromethyl)benzoyl]amino]acetate.

Molecular Properties

Compound Name[2-(3-methyl-1-benzofuran-2-yl)-2-oxoethyl] 2-[[4-(trifluoromethyl)benzoyl]amino]acetate
PubChem CID31228854
Molecular FormulaC21H16F3NO5
Molecular Weight419.36 g/mol
Exact Mass419.10
IUPAC Name[2-(3-methyl-1-benzofuran-2-yl)-2-oxoethyl] 2-[[4-(trifluoromethyl)benzoyl]amino]acetate
SMILESCc1c(C(=O)COC(=O)CNC(=O)c2ccc(C(F)(F)F)cc2)oc2ccccc12
InChIInChI=1S/C21H16F3NO5/c1-12-15-4-2-3-5-17(15)30-19(12)16(26)11-29-18(27)10-25-20(28)13-6-8-14(9-7-13)21(22,23)24/h2-9H,10-11H2,1H3,(H,25,28)
InChIKeyLCBULBMTVRTHPJ-UHFFFAOYSA-N
XLogP3.92
TPSA85.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.36
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [2-(3-methyl-1-benzofuran-2-yl)-2-oxoethyl] 2-[[4-(trifluoromethyl)benzoyl]amino]acetate with MolForge

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Related Compounds

[2-(3-methyl-1-benzofuran-2-yl)-2-oxoethyl] 4-(4-methylphenyl)-4-oxobutanoate
CID 55306076
[2-(3,4-dimethylphenyl)-2-oxoethyl] 2-[[4-(trifluoromethyl)benzoyl]amino]acetate
CID 27237628
[2-(3-methyl-1-benzofuran-2-yl)-2-oxoethyl] 4-(4-bromophenyl)-4-oxobutanoate
CID 55306364
[2-oxo-2-(4-propylphenyl)ethyl] 2-[[4-(trifluoromethyl)benzoyl]amino]acetate
CID 7880376
[2-(3-methyl-1-benzofuran-2-yl)-2-oxoethyl] 3-(thiophen-2-ylsulfonylamino)propanoate
CID 2468453
[2-[di(propan-2-yl)amino]-2-oxoethyl] 2-[[4-(trifluoromethyl)benzoyl]amino]acetate
CID 7880432
(2-naphthalen-1-yl-2-oxoethyl) 2-[(4-methylbenzoyl)amino]acetate
CID 40618352
[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 2-[[4-(trifluoromethyl)benzoyl]amino]acetate
CID 35650171
N-[2-oxo-2-[4-(trifluoromethyl)phenyl]ethyl]benzamide
CID 155676275
[2-(cyclopropylamino)-2-oxoethyl] 2-[[4-(trifluoromethyl)benzoyl]amino]acetate
CID 7880563
[2-[4-(methylcarbamoyl)anilino]-2-oxoethyl] 2-[[4-(trifluoromethyl)benzoyl]amino]acetate
CID 27916887
[2-(4-tert-butylphenyl)-2-oxoethyl] 2-[(2-methylbenzoyl)amino]acetate
CID 18289243

Frequently Asked Questions

What is the IUPAC name of [2-(3-methyl-1-benzofuran-2-yl)-2-oxoethyl] 2-[[4-(trifluoromethyl)benzoyl]amino]acetate?
The IUPAC name of [2-(3-methyl-1-benzofuran-2-yl)-2-oxoethyl] 2-[[4-(trifluoromethyl)benzoyl]amino]acetate (CID 31228854) is [2-(3-methyl-1-benzofuran-2-yl)-2-oxoethyl] 2-[[4-(trifluoromethyl)benzoyl]amino]acetate.
What is the SMILES notation for [2-(3-methyl-1-benzofuran-2-yl)-2-oxoethyl] 2-[[4-(trifluoromethyl)benzoyl]amino]acetate?
The canonical SMILES for [2-(3-methyl-1-benzofuran-2-yl)-2-oxoethyl] 2-[[4-(trifluoromethyl)benzoyl]amino]acetate is Cc1c(C(=O)COC(=O)CNC(=O)c2ccc(C(F)(F)F)cc2)oc2ccccc12.
What is the InChIKey of [2-(3-methyl-1-benzofuran-2-yl)-2-oxoethyl] 2-[[4-(trifluoromethyl)benzoyl]amino]acetate?
The InChIKey is LCBULBMTVRTHPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F3NO5/c1-12-15-4-2-3-5-17(15)30-19(12)16(26)11-29-18(27)10-25-20(28)13-6-8-14(9-7-13)21(22,23)24/h2-9H,10-11H2,1H3,(H,25,28).
What are the key properties of [2-(3-methyl-1-benzofuran-2-yl)-2-oxoethyl] 2-[[4-(trifluoromethyl)benzoyl]amino]acetate?
[2-(3-methyl-1-benzofuran-2-yl)-2-oxoethyl] 2-[[4-(trifluoromethyl)benzoyl]amino]acetate has a molecular weight of 419.36 g/mol, XLogP of 3.92, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-methyl-1-benzofuran-2-yl)-2-oxoethyl] 2-[[4-(trifluoromethyl)benzoyl]amino]acetate is sourced from PubChem (CID 31228854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).