[2-[(3-chlorophenyl)methylamino]-2-oxoethyl] 3-(ethoxymethyl)-1-benzofuran-2-carboxylate

C21H20ClNO5 — CID 7960865

IUPAC[2-[(3-chlorophenyl)methylamino]-2-oxoethyl] 3-(ethoxymethyl)-1-benzofuran-2-carboxylate
SMILESCCOCc1c(C(=O)OCC(=O)NCc2cccc(Cl)c2)oc2ccccc12
InChIInChI=1S/C21H20ClNO5/c1-2-26-12-17-16-8-3-4-9-18(16)28-20(17)21(25)27-13-19(24)23-11-14-6-5-7-15(22)10-14/h3-10H,2,11-13H2,1H3,(H,23,24)
InChIKeyZQRXSYLKVCEPFS-UHFFFAOYSA-N
MW401.85 g/mol
LogP4.10
Rot. Bonds8

About [2-[(3-chlorophenyl)methylamino]-2-oxoethyl] 3-(ethoxymethyl)-1-benzofuran-2-carboxylate

[2-[(3-chlorophenyl)methylamino]-2-oxoethyl] 3-(ethoxymethyl)-1-benzofuran-2-carboxylate (PubChem CID 7960865) has the molecular formula C21H20ClNO5 and a molecular weight of 401.85 g/mol. Its IUPAC name is [2-[(3-chlorophenyl)methylamino]-2-oxoethyl] 3-(ethoxymethyl)-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Name[2-[(3-chlorophenyl)methylamino]-2-oxoethyl] 3-(ethoxymethyl)-1-benzofuran-2-carboxylate
PubChem CID7960865
Molecular FormulaC21H20ClNO5
Molecular Weight401.85 g/mol
Exact Mass401.10
IUPAC Name[2-[(3-chlorophenyl)methylamino]-2-oxoethyl] 3-(ethoxymethyl)-1-benzofuran-2-carboxylate
SMILESCCOCc1c(C(=O)OCC(=O)NCc2cccc(Cl)c2)oc2ccccc12
InChIInChI=1S/C21H20ClNO5/c1-2-26-12-17-16-8-3-4-9-18(16)28-20(17)21(25)27-13-19(24)23-11-14-6-5-7-15(22)10-14/h3-10H,2,11-13H2,1H3,(H,23,24)
InChIKeyZQRXSYLKVCEPFS-UHFFFAOYSA-N
XLogP4.10
TPSA77.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.85
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [2-[(3-chlorophenyl)methylamino]-2-oxoethyl] 3-(ethoxymethyl)-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

N-[(3-chlorophenyl)methyl]-3-(ethoxymethyl)-1-benzofuran-2-carboxamide
CID 9079515
[2-(butylamino)-2-oxoethyl] 3-(ethoxymethyl)-1-benzofuran-2-carboxylate
CID 2660980
[2-(2-acetylhydrazinyl)-2-oxoethyl] 3-(ethoxymethyl)-1-benzofuran-2-carboxylate
CID 7960844
[2-(tert-butylamino)-2-oxoethyl] 3-(ethoxymethyl)-1-benzofuran-2-carboxylate
CID 2660979
[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] 3-(ethoxymethyl)-1-benzofuran-2-carboxylate
CID 2660962
[2-oxo-2-[[2-oxo-2-(2,4,6-trimethylanilino)ethyl]amino]ethyl] 3-(ethoxymethyl)-1-benzofuran-2-carboxylate
CID 16519960
[2-[(3-chlorophenyl)methylamino]-2-oxoethyl] 1-benzofuran-2-carboxylate
CID 7193609
[2-oxo-2-(1-phenylethylamino)ethyl] 3-(ethoxymethyl)-1-benzofuran-2-carboxylate
CID 6915550
[2-[(2-chlorophenyl)methylamino]-2-oxoethyl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate
CID 7639028
[2-[(3-chlorophenyl)methylamino]-2-oxoethyl] benzoate
CID 7514858
[(2R)-1-(benzylamino)-1-oxopropan-2-yl] 3-(ethoxymethyl)-1-benzofuran-2-carboxylate
CID 7960975
[2-[(3-methoxyphenyl)methyl-methylamino]-2-oxoethyl] 3-(ethoxymethyl)-1-benzofuran-2-carboxylate
CID 7961172

Frequently Asked Questions

What is the IUPAC name of [2-[(3-chlorophenyl)methylamino]-2-oxoethyl] 3-(ethoxymethyl)-1-benzofuran-2-carboxylate?
The IUPAC name of [2-[(3-chlorophenyl)methylamino]-2-oxoethyl] 3-(ethoxymethyl)-1-benzofuran-2-carboxylate (CID 7960865) is [2-[(3-chlorophenyl)methylamino]-2-oxoethyl] 3-(ethoxymethyl)-1-benzofuran-2-carboxylate.
What is the SMILES notation for [2-[(3-chlorophenyl)methylamino]-2-oxoethyl] 3-(ethoxymethyl)-1-benzofuran-2-carboxylate?
The canonical SMILES for [2-[(3-chlorophenyl)methylamino]-2-oxoethyl] 3-(ethoxymethyl)-1-benzofuran-2-carboxylate is CCOCc1c(C(=O)OCC(=O)NCc2cccc(Cl)c2)oc2ccccc12.
What is the InChIKey of [2-[(3-chlorophenyl)methylamino]-2-oxoethyl] 3-(ethoxymethyl)-1-benzofuran-2-carboxylate?
The InChIKey is ZQRXSYLKVCEPFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClNO5/c1-2-26-12-17-16-8-3-4-9-18(16)28-20(17)21(25)27-13-19(24)23-11-14-6-5-7-15(22)10-14/h3-10H,2,11-13H2,1H3,(H,23,24).
What are the key properties of [2-[(3-chlorophenyl)methylamino]-2-oxoethyl] 3-(ethoxymethyl)-1-benzofuran-2-carboxylate?
[2-[(3-chlorophenyl)methylamino]-2-oxoethyl] 3-(ethoxymethyl)-1-benzofuran-2-carboxylate has a molecular weight of 401.85 g/mol, XLogP of 4.10, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3-chlorophenyl)methylamino]-2-oxoethyl] 3-(ethoxymethyl)-1-benzofuran-2-carboxylate is sourced from PubChem (CID 7960865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).