[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl] 5-methoxy-3-methyl-1-benzofuran-2-carboxylate

C20H15ClF3NO5 — CID 2089825

IUPAC[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl] 5-methoxy-3-methyl-1-benzofuran-2-carboxylate
SMILESCOc1ccc2oc(C(=O)OCC(=O)Nc3cc(C(F)(F)F)ccc3Cl)c(C)c2c1
InChIInChI=1S/C20H15ClF3NO5/c1-10-13-8-12(28-2)4-6-16(13)30-18(10)19(27)29-9-17(26)25-15-7-11(20(22,23)24)3-5-14(15)21/h3-8H,9H2,1-2H3,(H,25,26)
InChIKeyLXWVVRRRZAJGRW-UHFFFAOYSA-N
MW441.79 g/mol
LogP5.22
Rot. Bonds5

About [2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl] 5-methoxy-3-methyl-1-benzofuran-2-carboxylate

[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl] 5-methoxy-3-methyl-1-benzofuran-2-carboxylate (PubChem CID 2089825) has the molecular formula C20H15ClF3NO5 and a molecular weight of 441.79 g/mol. Its IUPAC name is [2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl] 5-methoxy-3-methyl-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Name[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl] 5-methoxy-3-methyl-1-benzofuran-2-carboxylate
PubChem CID2089825
Molecular FormulaC20H15ClF3NO5
Molecular Weight441.79 g/mol
Exact Mass441.06
IUPAC Name[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl] 5-methoxy-3-methyl-1-benzofuran-2-carboxylate
SMILESCOc1ccc2oc(C(=O)OCC(=O)Nc3cc(C(F)(F)F)ccc3Cl)c(C)c2c1
InChIInChI=1S/C20H15ClF3NO5/c1-10-13-8-12(28-2)4-6-16(13)30-18(10)19(27)29-9-17(26)25-15-7-11(20(22,23)24)3-5-14(15)21/h3-8H,9H2,1-2H3,(H,25,26)
InChIKeyLXWVVRRRZAJGRW-UHFFFAOYSA-N
XLogP5.22
TPSA77.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.79
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(3,5-dimethoxyanilino)-2-oxoethyl] 5-methoxy-3-methyl-1-benzofuran-2-carboxylate
CID 55305040
[2-(4-fluoroanilino)-2-oxoethyl] 5-methoxy-3-methyl-1-benzofuran-2-carboxylate
CID 7270348
[2-(4-acetamidoanilino)-2-oxoethyl] 5-methoxy-3-methyl-1-benzofuran-2-carboxylate
CID 7270392
[2-(5-chloro-2-nitroanilino)-2-oxoethyl] 5-methoxy-3-methyl-1-benzofuran-2-carboxylate
CID 3938686
[2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 5-chloro-3-methyl-1-benzofuran-2-carboxylate
CID 8554370
N-[2-chloro-5-(trifluoromethyl)phenyl]-2-(2,4-dimethoxyanilino)acetamide
CID 109009526
[2-oxo-2-(2,4,5-trichloroanilino)ethyl] 3-methyl-1-benzofuran-2-carboxylate
CID 16506341
[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-(3,4,5-trimethoxyanilino)ethyl] 5-chloro-3-methyl-1-benzofuran-2-carboxylate
CID 46818571
N-[4-chloro-3-(trifluoromethyl)phenyl]-5-methoxy-3-methyl-1-benzofuran-2-carboxamide
CID 7930823
[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 5-methoxy-3-methyl-1-benzofuran-2-carboxylate
CID 7270218

Frequently Asked Questions

What is the IUPAC name of [2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl] 5-methoxy-3-methyl-1-benzofuran-2-carboxylate?
The IUPAC name of [2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl] 5-methoxy-3-methyl-1-benzofuran-2-carboxylate (CID 2089825) is [2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl] 5-methoxy-3-methyl-1-benzofuran-2-carboxylate.
What is the SMILES notation for [2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl] 5-methoxy-3-methyl-1-benzofuran-2-carboxylate?
The canonical SMILES for [2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl] 5-methoxy-3-methyl-1-benzofuran-2-carboxylate is COc1ccc2oc(C(=O)OCC(=O)Nc3cc(C(F)(F)F)ccc3Cl)c(C)c2c1.
What is the InChIKey of [2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl] 5-methoxy-3-methyl-1-benzofuran-2-carboxylate?
The InChIKey is LXWVVRRRZAJGRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClF3NO5/c1-10-13-8-12(28-2)4-6-16(13)30-18(10)19(27)29-9-17(26)25-15-7-11(20(22,23)24)3-5-14(15)21/h3-8H,9H2,1-2H3,(H,25,26).
What are the key properties of [2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl] 5-methoxy-3-methyl-1-benzofuran-2-carboxylate?
[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl] 5-methoxy-3-methyl-1-benzofuran-2-carboxylate has a molecular weight of 441.79 g/mol, XLogP of 5.22, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl] 5-methoxy-3-methyl-1-benzofuran-2-carboxylate is sourced from PubChem (CID 2089825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).