[6-(2-chlorophenyl)-5-(4-chlorophenyl)-2-(2-hydroxy-2-methylpropanoyl)furo[2,3-b]pyridin-3-yl]-dimethyl-oxamoylazanium

C27H24Cl2N3O5+ — CID 91105875

About [6-(2-chlorophenyl)-5-(4-chlorophenyl)-2-(2-hydroxy-2-methylpropanoyl)furo[2,3-b]pyridin-3-yl]-dimethyl-oxamoylazanium

[6-(2-chlorophenyl)-5-(4-chlorophenyl)-2-(2-hydroxy-2-methylpropanoyl)furo[2,3-b]pyridin-3-yl]-dimethyl-oxamoylazanium (PubChem CID 91105875) has the molecular formula C27H24Cl2N3O5+ and a molecular weight of 541.41 g/mol. Its IUPAC name is [6-(2-chlorophenyl)-5-(4-chlorophenyl)-2-(2-hydroxy-2-methylpropanoyl)furo[2,3-b]pyridin-3-yl]-dimethyl-oxamoylazanium.

Molecular Properties

• Compound Name: [6-(2-chlorophenyl)-5-(4-chlorophenyl)-2-(2-hydroxy-2-methylpropanoyl)furo[2,3-b]pyridin-3-yl]-dimethyl-oxamoylazanium
• PubChem CID: 91105875
• Molecular Formula: C27H24Cl2N3O5+
• Molecular Weight: 541.41 g/mol
• Exact Mass: 540.11
• IUPAC Name: [6-(2-chlorophenyl)-5-(4-chlorophenyl)-2-(2-hydroxy-2-methylpropanoyl)furo[2,3-b]pyridin-3-yl]-dimethyl-oxamoylazanium
• SMILES: CC(C)(O)C(=O)c1oc2nc(-c3ccccc3Cl)c(-c3ccc(Cl)cc3)cc2c1[N+](C)(C)C(=O)C(N)=O
• InChI: InChI=1S/C27H23Cl2N3O5/c1-27(2,36)23(33)22-21(32(3,4)26(35)24(30)34)18-13-17(14-9-11-15(28)12-10-14)20(31-25(18)37-22)16-7-5-6-8-19(16)29/h5-13,36H,1-4H3,(H-,30,34)/p+1
• InChIKey: SXEMTQNKDVOHJX-UHFFFAOYSA-O
• XLogP: 5.00
• TPSA: 123.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.41
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [6-(2-chlorophenyl)-5-(4-chlorophenyl)-2-(2-hydroxy-2-methylpropanoyl)furo[2,3-b]pyridin-3-yl]-dimethyl-oxamoylazanium?

The IUPAC name of [6-(2-chlorophenyl)-5-(4-chlorophenyl)-2-(2-hydroxy-2-methylpropanoyl)furo[2,3-b]pyridin-3-yl]-dimethyl-oxamoylazanium (CID 91105875) is [6-(2-chlorophenyl)-5-(4-chlorophenyl)-2-(2-hydroxy-2-methylpropanoyl)furo[2,3-b]pyridin-3-yl]-dimethyl-oxamoylazanium.

What is the SMILES notation for [6-(2-chlorophenyl)-5-(4-chlorophenyl)-2-(2-hydroxy-2-methylpropanoyl)furo[2,3-b]pyridin-3-yl]-dimethyl-oxamoylazanium?

The canonical SMILES for [6-(2-chlorophenyl)-5-(4-chlorophenyl)-2-(2-hydroxy-2-methylpropanoyl)furo[2,3-b]pyridin-3-yl]-dimethyl-oxamoylazanium is CC(C)(O)C(=O)c1oc2nc(-c3ccccc3Cl)c(-c3ccc(Cl)cc3)cc2c1[N+](C)(C)C(=O)C(N)=O.

What is the InChIKey of [6-(2-chlorophenyl)-5-(4-chlorophenyl)-2-(2-hydroxy-2-methylpropanoyl)furo[2,3-b]pyridin-3-yl]-dimethyl-oxamoylazanium?

The InChIKey is SXEMTQNKDVOHJX-UHFFFAOYSA-O. The full InChI is InChI=1S/C27H23Cl2N3O5/c1-27(2,36)23(33)22-21(32(3,4)26(35)24(30)34)18-13-17(14-9-11-15(28)12-10-14)20(31-25(18)37-22)16-7-5-6-8-19(16)29/h5-13,36H,1-4H3,(H-,30,34)/p+1.

What are the key properties of [6-(2-chlorophenyl)-5-(4-chlorophenyl)-2-(2-hydroxy-2-methylpropanoyl)furo[2,3-b]pyridin-3-yl]-dimethyl-oxamoylazanium?

[6-(2-chlorophenyl)-5-(4-chlorophenyl)-2-(2-hydroxy-2-methylpropanoyl)furo[2,3-b]pyridin-3-yl]-dimethyl-oxamoylazanium has a molecular weight of 541.41 g/mol, XLogP of 5.00, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [6-(2-chlorophenyl)-5-(4-chlorophenyl)-2-(2-hydroxy-2-methylpropanoyl)furo[2,3-b]pyridin-3-yl]-dimethyl-oxamoylazanium is sourced from PubChem (CID 91105875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).