[2-oxo-2-(2,4,6-trimethylanilino)ethyl] 5-bromo-3-methyl-1-benzofuran-2-carboxylate

C21H20BrNO4 — CID 3958589

About [2-oxo-2-(2,4,6-trimethylanilino)ethyl] 5-bromo-3-methyl-1-benzofuran-2-carboxylate

[2-oxo-2-(2,4,6-trimethylanilino)ethyl] 5-bromo-3-methyl-1-benzofuran-2-carboxylate (PubChem CID 3958589) has the molecular formula C21H20BrNO4 and a molecular weight of 430.30 g/mol. Its IUPAC name is [2-oxo-2-(2,4,6-trimethylanilino)ethyl] 5-bromo-3-methyl-1-benzofuran-2-carboxylate.

Molecular Properties

• Compound Name: [2-oxo-2-(2,4,6-trimethylanilino)ethyl] 5-bromo-3-methyl-1-benzofuran-2-carboxylate
• PubChem CID: 3958589
• Molecular Formula: C21H20BrNO4
• Molecular Weight: 430.30 g/mol
• Exact Mass: 429.06
• IUPAC Name: [2-oxo-2-(2,4,6-trimethylanilino)ethyl] 5-bromo-3-methyl-1-benzofuran-2-carboxylate
• SMILES: Cc1cc(C)c(NC(=O)COC(=O)c2oc3ccc(Br)cc3c2C)c(C)c1
• InChI: InChI=1S/C21H20BrNO4/c1-11-7-12(2)19(13(3)8-11)23-18(24)10-26-21(25)20-14(4)16-9-15(22)5-6-17(16)27-20/h5-9H,10H2,1-4H3,(H,23,24)
• InChIKey: QGUUFWTYZMHCTG-UHFFFAOYSA-N
• XLogP: 5.22
• TPSA: 68.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	430.30
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2,4,6-trimethylanilino)ethyl] 5-bromo-3-methyl-1-benzofuran-2-carboxylate?

The IUPAC name of [2-oxo-2-(2,4,6-trimethylanilino)ethyl] 5-bromo-3-methyl-1-benzofuran-2-carboxylate (CID 3958589) is [2-oxo-2-(2,4,6-trimethylanilino)ethyl] 5-bromo-3-methyl-1-benzofuran-2-carboxylate.

What is the SMILES notation for [2-oxo-2-(2,4,6-trimethylanilino)ethyl] 5-bromo-3-methyl-1-benzofuran-2-carboxylate?

The canonical SMILES for [2-oxo-2-(2,4,6-trimethylanilino)ethyl] 5-bromo-3-methyl-1-benzofuran-2-carboxylate is Cc1cc(C)c(NC(=O)COC(=O)c2oc3ccc(Br)cc3c2C)c(C)c1.

What is the InChIKey of [2-oxo-2-(2,4,6-trimethylanilino)ethyl] 5-bromo-3-methyl-1-benzofuran-2-carboxylate?

The InChIKey is QGUUFWTYZMHCTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20BrNO4/c1-11-7-12(2)19(13(3)8-11)23-18(24)10-26-21(25)20-14(4)16-9-15(22)5-6-17(16)27-20/h5-9H,10H2,1-4H3,(H,23,24).

What are the key properties of [2-oxo-2-(2,4,6-trimethylanilino)ethyl] 5-bromo-3-methyl-1-benzofuran-2-carboxylate?

[2-oxo-2-(2,4,6-trimethylanilino)ethyl] 5-bromo-3-methyl-1-benzofuran-2-carboxylate has a molecular weight of 430.30 g/mol, XLogP of 5.22, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [2-oxo-2-(2,4,6-trimethylanilino)ethyl] 5-bromo-3-methyl-1-benzofuran-2-carboxylate is sourced from PubChem (CID 3958589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).