6-hydroxy-3-[1-[3-oxo-3-(4-phenylanilino)propyl]triazol-4-yl]-2-phenyl-1-benzofuran-5-carboxylic acid

C32H24N4O5 — CID 46867230

About 6-hydroxy-3-[1-[3-oxo-3-(4-phenylanilino)propyl]triazol-4-yl]-2-phenyl-1-benzofuran-5-carboxylic acid

6-hydroxy-3-[1-[3-oxo-3-(4-phenylanilino)propyl]triazol-4-yl]-2-phenyl-1-benzofuran-5-carboxylic acid (PubChem CID 46867230) has the molecular formula C32H24N4O5 and a molecular weight of 544.57 g/mol. Its IUPAC name is 6-hydroxy-3-[1-[3-oxo-3-(4-phenylanilino)propyl]triazol-4-yl]-2-phenyl-1-benzofuran-5-carboxylic acid.

Molecular Properties

• Compound Name: 6-hydroxy-3-[1-[3-oxo-3-(4-phenylanilino)propyl]triazol-4-yl]-2-phenyl-1-benzofuran-5-carboxylic acid
• PubChem CID: 46867230
• Molecular Formula: C32H24N4O5
• Molecular Weight: 544.57 g/mol
• Exact Mass: 544.17
• IUPAC Name: 6-hydroxy-3-[1-[3-oxo-3-(4-phenylanilino)propyl]triazol-4-yl]-2-phenyl-1-benzofuran-5-carboxylic acid
• SMILES: O=C(CCn1cc(-c2c(-c3ccccc3)oc3cc(O)c(C(=O)O)cc23)nn1)Nc1ccc(-c2ccccc2)cc1
• InChI: InChI=1S/C32H24N4O5/c37-27-18-28-25(17-24(27)32(39)40)30(31(41-28)22-9-5-2-6-10-22)26-19-36(35-34-26)16-15-29(38)33-23-13-11-21(12-14-23)20-7-3-1-4-8-20/h1-14,17-19,37H,15-16H2,(H,33,38)(H,39,40)
• InChIKey: DWEVXDKCVRFCHU-UHFFFAOYSA-N
• XLogP: 6.46
• TPSA: 130.48 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.57
LogP ≤ 5	6.46
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 6-hydroxy-3-[1-[3-oxo-3-(4-phenylanilino)propyl]triazol-4-yl]-2-phenyl-1-benzofuran-5-carboxylic acid?

The IUPAC name of 6-hydroxy-3-[1-[3-oxo-3-(4-phenylanilino)propyl]triazol-4-yl]-2-phenyl-1-benzofuran-5-carboxylic acid (CID 46867230) is 6-hydroxy-3-[1-[3-oxo-3-(4-phenylanilino)propyl]triazol-4-yl]-2-phenyl-1-benzofuran-5-carboxylic acid.

What is the SMILES notation for 6-hydroxy-3-[1-[3-oxo-3-(4-phenylanilino)propyl]triazol-4-yl]-2-phenyl-1-benzofuran-5-carboxylic acid?

The canonical SMILES for 6-hydroxy-3-[1-[3-oxo-3-(4-phenylanilino)propyl]triazol-4-yl]-2-phenyl-1-benzofuran-5-carboxylic acid is O=C(CCn1cc(-c2c(-c3ccccc3)oc3cc(O)c(C(=O)O)cc23)nn1)Nc1ccc(-c2ccccc2)cc1.

What is the InChIKey of 6-hydroxy-3-[1-[3-oxo-3-(4-phenylanilino)propyl]triazol-4-yl]-2-phenyl-1-benzofuran-5-carboxylic acid?

The InChIKey is DWEVXDKCVRFCHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H24N4O5/c37-27-18-28-25(17-24(27)32(39)40)30(31(41-28)22-9-5-2-6-10-22)26-19-36(35-34-26)16-15-29(38)33-23-13-11-21(12-14-23)20-7-3-1-4-8-20/h1-14,17-19,37H,15-16H2,(H,33,38)(H,39,40).

What are the key properties of 6-hydroxy-3-[1-[3-oxo-3-(4-phenylanilino)propyl]triazol-4-yl]-2-phenyl-1-benzofuran-5-carboxylic acid?

6-hydroxy-3-[1-[3-oxo-3-(4-phenylanilino)propyl]triazol-4-yl]-2-phenyl-1-benzofuran-5-carboxylic acid has a molecular weight of 544.57 g/mol, XLogP of 6.46, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-hydroxy-3-[1-[3-oxo-3-(4-phenylanilino)propyl]triazol-4-yl]-2-phenyl-1-benzofuran-5-carboxylic acid is sourced from PubChem (CID 46867230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).