amino-[3-[[2,3-dimethoxy-6-(1-oxo-3H-2-benzofuran-5-yl)phenoxy]methyl]phenyl]-oxoazanium

C23H21N2O6+ — CID 123845272

About amino-[3-[[2,3-dimethoxy-6-(1-oxo-3H-2-benzofuran-5-yl)phenoxy]methyl]phenyl]-oxoazanium

amino-[3-[[2,3-dimethoxy-6-(1-oxo-3H-2-benzofuran-5-yl)phenoxy]methyl]phenyl]-oxoazanium (PubChem CID 123845272) has the molecular formula C23H21N2O6+ and a molecular weight of 421.43 g/mol. Its IUPAC name is amino-[3-[[2,3-dimethoxy-6-(1-oxo-3H-2-benzofuran-5-yl)phenoxy]methyl]phenyl]-oxoazanium.

Molecular Properties

• Compound Name: amino-[3-[[2,3-dimethoxy-6-(1-oxo-3H-2-benzofuran-5-yl)phenoxy]methyl]phenyl]-oxoazanium
• PubChem CID: 123845272
• Molecular Formula: C23H21N2O6+
• Molecular Weight: 421.43 g/mol
• Exact Mass: 421.14
• IUPAC Name: amino-[3-[[2,3-dimethoxy-6-(1-oxo-3H-2-benzofuran-5-yl)phenoxy]methyl]phenyl]-oxoazanium
• SMILES: COc1ccc(-c2ccc3c(c2)COC3=O)c(OCc2cccc([N+](N)=O)c2)c1OC
• InChI: InChI=1S/C23H21N2O6/c1-28-20-9-8-18(15-6-7-19-16(11-15)13-31-23(19)26)21(22(20)29-2)30-12-14-4-3-5-17(10-14)25(24)27/h3-11H,12-13H2,1-2H3,(H2,24,27)/q+1
• InChIKey: CWWBIOZSRBWVGJ-UHFFFAOYSA-N
• XLogP: 3.90
• TPSA: 100.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	421.43
LogP ≤ 5	3.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'N-nitroso', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of amino-[3-[[2,3-dimethoxy-6-(1-oxo-3H-2-benzofuran-5-yl)phenoxy]methyl]phenyl]-oxoazanium?

The IUPAC name of amino-[3-[[2,3-dimethoxy-6-(1-oxo-3H-2-benzofuran-5-yl)phenoxy]methyl]phenyl]-oxoazanium (CID 123845272) is amino-[3-[[2,3-dimethoxy-6-(1-oxo-3H-2-benzofuran-5-yl)phenoxy]methyl]phenyl]-oxoazanium.

What is the SMILES notation for amino-[3-[[2,3-dimethoxy-6-(1-oxo-3H-2-benzofuran-5-yl)phenoxy]methyl]phenyl]-oxoazanium?

The canonical SMILES for amino-[3-[[2,3-dimethoxy-6-(1-oxo-3H-2-benzofuran-5-yl)phenoxy]methyl]phenyl]-oxoazanium is COc1ccc(-c2ccc3c(c2)COC3=O)c(OCc2cccc([N+](N)=O)c2)c1OC.

What is the InChIKey of amino-[3-[[2,3-dimethoxy-6-(1-oxo-3H-2-benzofuran-5-yl)phenoxy]methyl]phenyl]-oxoazanium?

The InChIKey is CWWBIOZSRBWVGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N2O6/c1-28-20-9-8-18(15-6-7-19-16(11-15)13-31-23(19)26)21(22(20)29-2)30-12-14-4-3-5-17(10-14)25(24)27/h3-11H,12-13H2,1-2H3,(H2,24,27)/q+1.

What are the key properties of amino-[3-[[2,3-dimethoxy-6-(1-oxo-3H-2-benzofuran-5-yl)phenoxy]methyl]phenyl]-oxoazanium?

amino-[3-[[2,3-dimethoxy-6-(1-oxo-3H-2-benzofuran-5-yl)phenoxy]methyl]phenyl]-oxoazanium has a molecular weight of 421.43 g/mol, XLogP of 3.90, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for amino-[3-[[2,3-dimethoxy-6-(1-oxo-3H-2-benzofuran-5-yl)phenoxy]methyl]phenyl]-oxoazanium is sourced from PubChem (CID 123845272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).