N-[[5-(2-acetylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-1-oxidopyridin-1-ium-3-carboxamide

C23H20N2O4 — CID 45174089

About N-[[5-(2-acetylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-1-oxidopyridin-1-ium-3-carboxamide

N-[[5-(2-acetylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-1-oxidopyridin-1-ium-3-carboxamide (PubChem CID 45174089) has the molecular formula C23H20N2O4 and a molecular weight of 388.42 g/mol. Its IUPAC name is N-[[5-(2-acetylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-1-oxidopyridin-1-ium-3-carboxamide.

Molecular Properties

• Compound Name: N-[[5-(2-acetylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-1-oxidopyridin-1-ium-3-carboxamide
• PubChem CID: 45174089
• Molecular Formula: C23H20N2O4
• Molecular Weight: 388.42 g/mol
• Exact Mass: 388.14
• IUPAC Name: N-[[5-(2-acetylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-1-oxidopyridin-1-ium-3-carboxamide
• SMILES: CC(=O)c1ccccc1-c1ccc2c(c1)CC(CNC(=O)c1ccc[n+]([O-])c1)O2
• InChI: InChI=1S/C23H20N2O4/c1-15(26)20-6-2-3-7-21(20)16-8-9-22-18(11-16)12-19(29-22)13-24-23(27)17-5-4-10-25(28)14-17/h2-11,14,19H,12-13H2,1H3,(H,24,27)
• InChIKey: ASQUQTRPEHOCIU-UHFFFAOYSA-N
• XLogP: 2.92
• TPSA: 82.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	388.42
LogP ≤ 5	2.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[5-(2-acetylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-1-oxidopyridin-1-ium-3-carboxamide?

The IUPAC name of N-[[5-(2-acetylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-1-oxidopyridin-1-ium-3-carboxamide (CID 45174089) is N-[[5-(2-acetylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-1-oxidopyridin-1-ium-3-carboxamide.

What is the SMILES notation for N-[[5-(2-acetylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-1-oxidopyridin-1-ium-3-carboxamide?

The canonical SMILES for N-[[5-(2-acetylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-1-oxidopyridin-1-ium-3-carboxamide is CC(=O)c1ccccc1-c1ccc2c(c1)CC(CNC(=O)c1ccc[n+]([O-])c1)O2.

What is the InChIKey of N-[[5-(2-acetylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-1-oxidopyridin-1-ium-3-carboxamide?

The InChIKey is ASQUQTRPEHOCIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N2O4/c1-15(26)20-6-2-3-7-21(20)16-8-9-22-18(11-16)12-19(29-22)13-24-23(27)17-5-4-10-25(28)14-17/h2-11,14,19H,12-13H2,1H3,(H,24,27).

What are the key properties of N-[[5-(2-acetylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-1-oxidopyridin-1-ium-3-carboxamide?

N-[[5-(2-acetylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-1-oxidopyridin-1-ium-3-carboxamide has a molecular weight of 388.42 g/mol, XLogP of 2.92, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[5-(2-acetylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-1-oxidopyridin-1-ium-3-carboxamide is sourced from PubChem (CID 45174089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).