[2-oxo-2-(2-phenoxyethylamino)ethyl] 5-methoxy-3-methyl-1-benzofuran-2-carboxylate

C21H21NO6 — CID 8522616

IUPAC[2-oxo-2-(2-phenoxyethylamino)ethyl] 5-methoxy-3-methyl-1-benzofuran-2-carboxylate
SMILESCOc1ccc2oc(C(=O)OCC(=O)NCCOc3ccccc3)c(C)c2c1
InChIInChI=1S/C21H21NO6/c1-14-17-12-16(25-2)8-9-18(17)28-20(14)21(24)27-13-19(23)22-10-11-26-15-6-4-3-5-7-15/h3-9,12H,10-11,13H2,1-2H3,(H,22,23)
InChIKeyVTQUESFCQKBJLK-UHFFFAOYSA-N
MW383.40 g/mol
LogP3.10
Rot. Bonds8

About [2-oxo-2-(2-phenoxyethylamino)ethyl] 5-methoxy-3-methyl-1-benzofuran-2-carboxylate

[2-oxo-2-(2-phenoxyethylamino)ethyl] 5-methoxy-3-methyl-1-benzofuran-2-carboxylate (PubChem CID 8522616) has the molecular formula C21H21NO6 and a molecular weight of 383.40 g/mol. Its IUPAC name is [2-oxo-2-(2-phenoxyethylamino)ethyl] 5-methoxy-3-methyl-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(2-phenoxyethylamino)ethyl] 5-methoxy-3-methyl-1-benzofuran-2-carboxylate
PubChem CID8522616
Molecular FormulaC21H21NO6
Molecular Weight383.40 g/mol
Exact Mass383.14
IUPAC Name[2-oxo-2-(2-phenoxyethylamino)ethyl] 5-methoxy-3-methyl-1-benzofuran-2-carboxylate
SMILESCOc1ccc2oc(C(=O)OCC(=O)NCCOc3ccccc3)c(C)c2c1
InChIInChI=1S/C21H21NO6/c1-14-17-12-16(25-2)8-9-18(17)28-20(14)21(24)27-13-19(23)22-10-11-26-15-6-4-3-5-7-15/h3-9,12H,10-11,13H2,1-2H3,(H,22,23)
InChIKeyVTQUESFCQKBJLK-UHFFFAOYSA-N
XLogP3.10
TPSA87.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.40
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

[2-[2-(4-ethoxyphenoxy)ethylamino]-2-oxoethyl] 5-methoxy-3-methyl-1-benzofuran-2-carboxylate
CID 55399756
[2-oxo-2-(3-phenylpropylamino)ethyl] 5-methoxy-3-methyl-1-benzofuran-2-carboxylate
CID 8852194
[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl] 5-methoxy-3-methyl-1-benzofuran-2-carboxylate
CID 7186827
[2-(3,5-dimethoxyanilino)-2-oxoethyl] 5-methoxy-3-methyl-1-benzofuran-2-carboxylate
CID 55305040
[2-(4-acetamidoanilino)-2-oxoethyl] 5-methoxy-3-methyl-1-benzofuran-2-carboxylate
CID 7270392
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 5-methoxy-3-methyl-1-benzofuran-2-carboxylate
CID 4790198
[2-oxo-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)amino]ethyl] 5-methoxy-3-methyl-1-benzofuran-2-carboxylate
CID 7186852
[2-(4-fluoroanilino)-2-oxoethyl] 5-methoxy-3-methyl-1-benzofuran-2-carboxylate
CID 7270348
N-[2-(4-methoxyphenoxy)ethyl]-2-phenoxyacetamide
CID 17468348
2-(4-methoxyphenoxy)-N-(2-phenoxyethyl)acetamide
CID 2265793
[2-oxo-2-(propylamino)ethyl] 3-methyl-1-benzofuran-2-carboxylate
CID 2666973
[2-(3-methoxypropylamino)-2-oxoethyl] 3-(phenoxymethyl)-1-benzofuran-2-carboxylate
CID 8526816

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2-phenoxyethylamino)ethyl] 5-methoxy-3-methyl-1-benzofuran-2-carboxylate?
The IUPAC name of [2-oxo-2-(2-phenoxyethylamino)ethyl] 5-methoxy-3-methyl-1-benzofuran-2-carboxylate (CID 8522616) is [2-oxo-2-(2-phenoxyethylamino)ethyl] 5-methoxy-3-methyl-1-benzofuran-2-carboxylate.
What is the SMILES notation for [2-oxo-2-(2-phenoxyethylamino)ethyl] 5-methoxy-3-methyl-1-benzofuran-2-carboxylate?
The canonical SMILES for [2-oxo-2-(2-phenoxyethylamino)ethyl] 5-methoxy-3-methyl-1-benzofuran-2-carboxylate is COc1ccc2oc(C(=O)OCC(=O)NCCOc3ccccc3)c(C)c2c1.
What is the InChIKey of [2-oxo-2-(2-phenoxyethylamino)ethyl] 5-methoxy-3-methyl-1-benzofuran-2-carboxylate?
The InChIKey is VTQUESFCQKBJLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO6/c1-14-17-12-16(25-2)8-9-18(17)28-20(14)21(24)27-13-19(23)22-10-11-26-15-6-4-3-5-7-15/h3-9,12H,10-11,13H2,1-2H3,(H,22,23).
What are the key properties of [2-oxo-2-(2-phenoxyethylamino)ethyl] 5-methoxy-3-methyl-1-benzofuran-2-carboxylate?
[2-oxo-2-(2-phenoxyethylamino)ethyl] 5-methoxy-3-methyl-1-benzofuran-2-carboxylate has a molecular weight of 383.40 g/mol, XLogP of 3.10, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(2-phenoxyethylamino)ethyl] 5-methoxy-3-methyl-1-benzofuran-2-carboxylate is sourced from PubChem (CID 8522616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).