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

C21H21NO5 — CID 7186963

IUPAC[2-oxo-2-(2-phenylethylamino)ethyl] 5-methoxy-3-methyl-1-benzofuran-2-carboxylate
SMILESCOc1ccc2oc(C(=O)OCC(=O)NCCc3ccccc3)c(C)c2c1
InChIInChI=1S/C21H21NO5/c1-14-17-12-16(25-2)8-9-18(17)27-20(14)21(24)26-13-19(23)22-11-10-15-6-4-3-5-7-15/h3-9,12H,10-11,13H2,1-2H3,(H,22,23)
InChIKeyVXDAKQLLXHSDQP-UHFFFAOYSA-N
MW367.40 g/mol
LogP3.27
Rot. Bonds7

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

[2-oxo-2-(2-phenylethylamino)ethyl] 5-methoxy-3-methyl-1-benzofuran-2-carboxylate (PubChem CID 7186963) has the molecular formula C21H21NO5 and a molecular weight of 367.40 g/mol. Its IUPAC name is [2-oxo-2-(2-phenylethylamino)ethyl] 5-methoxy-3-methyl-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(2-phenylethylamino)ethyl] 5-methoxy-3-methyl-1-benzofuran-2-carboxylate
PubChem CID7186963
Molecular FormulaC21H21NO5
Molecular Weight367.40 g/mol
Exact Mass367.14
IUPAC Name[2-oxo-2-(2-phenylethylamino)ethyl] 5-methoxy-3-methyl-1-benzofuran-2-carboxylate
SMILESCOc1ccc2oc(C(=O)OCC(=O)NCCc3ccccc3)c(C)c2c1
InChIInChI=1S/C21H21NO5/c1-14-17-12-16(25-2)8-9-18(17)27-20(14)21(24)26-13-19(23)22-11-10-15-6-4-3-5-7-15/h3-9,12H,10-11,13H2,1-2H3,(H,22,23)
InChIKeyVXDAKQLLXHSDQP-UHFFFAOYSA-N
XLogP3.27
TPSA77.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.40
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2-phenylethylamino)ethyl] 5-methoxy-3-methyl-1-benzofuran-2-carboxylate?
The IUPAC name of [2-oxo-2-(2-phenylethylamino)ethyl] 5-methoxy-3-methyl-1-benzofuran-2-carboxylate (CID 7186963) is [2-oxo-2-(2-phenylethylamino)ethyl] 5-methoxy-3-methyl-1-benzofuran-2-carboxylate.
What is the SMILES notation for [2-oxo-2-(2-phenylethylamino)ethyl] 5-methoxy-3-methyl-1-benzofuran-2-carboxylate?
The canonical SMILES for [2-oxo-2-(2-phenylethylamino)ethyl] 5-methoxy-3-methyl-1-benzofuran-2-carboxylate is COc1ccc2oc(C(=O)OCC(=O)NCCc3ccccc3)c(C)c2c1.
What is the InChIKey of [2-oxo-2-(2-phenylethylamino)ethyl] 5-methoxy-3-methyl-1-benzofuran-2-carboxylate?
The InChIKey is VXDAKQLLXHSDQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO5/c1-14-17-12-16(25-2)8-9-18(17)27-20(14)21(24)26-13-19(23)22-11-10-15-6-4-3-5-7-15/h3-9,12H,10-11,13H2,1-2H3,(H,22,23).
What are the key properties of [2-oxo-2-(2-phenylethylamino)ethyl] 5-methoxy-3-methyl-1-benzofuran-2-carboxylate?
[2-oxo-2-(2-phenylethylamino)ethyl] 5-methoxy-3-methyl-1-benzofuran-2-carboxylate has a molecular weight of 367.40 g/mol, XLogP of 3.27, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(2-phenylethylamino)ethyl] 5-methoxy-3-methyl-1-benzofuran-2-carboxylate is sourced from PubChem (CID 7186963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).