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

C20H19NO4 — CID 6915542

IUPAC[2-oxo-2-(1-phenylethylamino)ethyl] 3-methyl-1-benzofuran-2-carboxylate
SMILESCc1c(C(=O)OCC(=O)NC(C)c2ccccc2)oc2ccccc12
InChIInChI=1S/C20H19NO4/c1-13-16-10-6-7-11-17(16)25-19(13)20(23)24-12-18(22)21-14(2)15-8-4-3-5-9-15/h3-11,14H,12H2,1-2H3,(H,21,22)
InChIKeyVLGZACOUHOAJIV-UHFFFAOYSA-N
MW337.38 g/mol
LogP3.78
Rot. Bonds5

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

[2-oxo-2-(1-phenylethylamino)ethyl] 3-methyl-1-benzofuran-2-carboxylate (PubChem CID 6915542) has the molecular formula C20H19NO4 and a molecular weight of 337.38 g/mol. Its IUPAC name is [2-oxo-2-(1-phenylethylamino)ethyl] 3-methyl-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(1-phenylethylamino)ethyl] 3-methyl-1-benzofuran-2-carboxylate
PubChem CID6915542
Molecular FormulaC20H19NO4
Molecular Weight337.38 g/mol
Exact Mass337.13
IUPAC Name[2-oxo-2-(1-phenylethylamino)ethyl] 3-methyl-1-benzofuran-2-carboxylate
SMILESCc1c(C(=O)OCC(=O)NC(C)c2ccccc2)oc2ccccc12
InChIInChI=1S/C20H19NO4/c1-13-16-10-6-7-11-17(16)25-19(13)20(23)24-12-18(22)21-14(2)15-8-4-3-5-9-15/h3-11,14H,12H2,1-2H3,(H,21,22)
InChIKeyVLGZACOUHOAJIV-UHFFFAOYSA-N
XLogP3.78
TPSA68.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.38
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(1-phenylethylamino)ethyl] 3-methyl-1-benzofuran-2-carboxylate?
The IUPAC name of [2-oxo-2-(1-phenylethylamino)ethyl] 3-methyl-1-benzofuran-2-carboxylate (CID 6915542) is [2-oxo-2-(1-phenylethylamino)ethyl] 3-methyl-1-benzofuran-2-carboxylate.
What is the SMILES notation for [2-oxo-2-(1-phenylethylamino)ethyl] 3-methyl-1-benzofuran-2-carboxylate?
The canonical SMILES for [2-oxo-2-(1-phenylethylamino)ethyl] 3-methyl-1-benzofuran-2-carboxylate is Cc1c(C(=O)OCC(=O)NC(C)c2ccccc2)oc2ccccc12.
What is the InChIKey of [2-oxo-2-(1-phenylethylamino)ethyl] 3-methyl-1-benzofuran-2-carboxylate?
The InChIKey is VLGZACOUHOAJIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19NO4/c1-13-16-10-6-7-11-17(16)25-19(13)20(23)24-12-18(22)21-14(2)15-8-4-3-5-9-15/h3-11,14H,12H2,1-2H3,(H,21,22).
What are the key properties of [2-oxo-2-(1-phenylethylamino)ethyl] 3-methyl-1-benzofuran-2-carboxylate?
[2-oxo-2-(1-phenylethylamino)ethyl] 3-methyl-1-benzofuran-2-carboxylate has a molecular weight of 337.38 g/mol, XLogP of 3.78, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(1-phenylethylamino)ethyl] 3-methyl-1-benzofuran-2-carboxylate is sourced from PubChem (CID 6915542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).