[2-(4-cyanoanilino)-2-oxoethyl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate

C20H16N2O5 — CID 7552891

IUPAC[2-(4-cyanoanilino)-2-oxoethyl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate
SMILESCOCc1c(C(=O)OCC(=O)Nc2ccc(C#N)cc2)oc2ccccc12
InChIInChI=1S/C20H16N2O5/c1-25-11-16-15-4-2-3-5-17(15)27-19(16)20(24)26-12-18(23)22-14-8-6-13(10-21)7-9-14/h2-9H,11-12H2,1H3,(H,22,23)
InChIKeyZGHGNWYAXOBNJR-UHFFFAOYSA-N
MW364.36 g/mol
LogP3.25
Rot. Bonds6

About [2-(4-cyanoanilino)-2-oxoethyl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate

[2-(4-cyanoanilino)-2-oxoethyl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate (PubChem CID 7552891) has the molecular formula C20H16N2O5 and a molecular weight of 364.36 g/mol. Its IUPAC name is [2-(4-cyanoanilino)-2-oxoethyl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Name[2-(4-cyanoanilino)-2-oxoethyl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate
PubChem CID7552891
Molecular FormulaC20H16N2O5
Molecular Weight364.36 g/mol
Exact Mass364.11
IUPAC Name[2-(4-cyanoanilino)-2-oxoethyl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate
SMILESCOCc1c(C(=O)OCC(=O)Nc2ccc(C#N)cc2)oc2ccccc12
InChIInChI=1S/C20H16N2O5/c1-25-11-16-15-4-2-3-5-17(15)27-19(16)20(24)26-12-18(23)22-14-8-6-13(10-21)7-9-14/h2-9H,11-12H2,1H3,(H,22,23)
InChIKeyZGHGNWYAXOBNJR-UHFFFAOYSA-N
XLogP3.25
TPSA101.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.36
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [2-(4-cyanoanilino)-2-oxoethyl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-(4-ethylanilino)-2-oxoethyl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate
CID 7551748
[2-(3,4-difluoroanilino)-2-oxoethyl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate
CID 7551661
[2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate
CID 7550857
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate
CID 7551700
[2-(2,6-diethylanilino)-2-oxoethyl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate
CID 7551712
[2-(3-methylsulfonylanilino)-2-oxoethyl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate
CID 8955015
[2-(ethoxycarbonylamino)-2-oxoethyl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate
CID 7551159
[2-(2,5-dimethoxyanilino)-2-oxoethyl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate
CID 7551642
[2-(3-ethylpent-1-yn-3-ylamino)-2-oxoethyl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate
CID 18202231
[2-[(3-cyano-1-cyclopentyl-4,5-dimethylpyrrol-2-yl)amino]-2-oxoethyl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate
CID 16600747
[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate
CID 7915485
[2-(5-methoxycarbonyl-2-methylanilino)-2-oxoethyl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate
CID 7550851

Frequently Asked Questions

What is the IUPAC name of [2-(4-cyanoanilino)-2-oxoethyl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate?
The IUPAC name of [2-(4-cyanoanilino)-2-oxoethyl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate (CID 7552891) is [2-(4-cyanoanilino)-2-oxoethyl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate.
What is the SMILES notation for [2-(4-cyanoanilino)-2-oxoethyl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate?
The canonical SMILES for [2-(4-cyanoanilino)-2-oxoethyl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate is COCc1c(C(=O)OCC(=O)Nc2ccc(C#N)cc2)oc2ccccc12.
What is the InChIKey of [2-(4-cyanoanilino)-2-oxoethyl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate?
The InChIKey is ZGHGNWYAXOBNJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N2O5/c1-25-11-16-15-4-2-3-5-17(15)27-19(16)20(24)26-12-18(23)22-14-8-6-13(10-21)7-9-14/h2-9H,11-12H2,1H3,(H,22,23).
What are the key properties of [2-(4-cyanoanilino)-2-oxoethyl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate?
[2-(4-cyanoanilino)-2-oxoethyl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate has a molecular weight of 364.36 g/mol, XLogP of 3.25, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-cyanoanilino)-2-oxoethyl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate is sourced from PubChem (CID 7552891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).