3-[1-(4-anilino-4-oxobutyl)triazol-4-yl]-6-hydroxy-2-(3-methylphenyl)-1-benzofuran-5-carboxylic acid

C28H24N4O5 — CID 50942042

About 3-[1-(4-anilino-4-oxobutyl)triazol-4-yl]-6-hydroxy-2-(3-methylphenyl)-1-benzofuran-5-carboxylic acid

3-[1-(4-anilino-4-oxobutyl)triazol-4-yl]-6-hydroxy-2-(3-methylphenyl)-1-benzofuran-5-carboxylic acid (PubChem CID 50942042) has the molecular formula C28H24N4O5 and a molecular weight of 496.52 g/mol. Its IUPAC name is 3-[1-(4-anilino-4-oxobutyl)triazol-4-yl]-6-hydroxy-2-(3-methylphenyl)-1-benzofuran-5-carboxylic acid.

Molecular Properties

• Compound Name: 3-[1-(4-anilino-4-oxobutyl)triazol-4-yl]-6-hydroxy-2-(3-methylphenyl)-1-benzofuran-5-carboxylic acid
• PubChem CID: 50942042
• Molecular Formula: C28H24N4O5
• Molecular Weight: 496.52 g/mol
• Exact Mass: 496.17
• IUPAC Name: 3-[1-(4-anilino-4-oxobutyl)triazol-4-yl]-6-hydroxy-2-(3-methylphenyl)-1-benzofuran-5-carboxylic acid
• SMILES: Cc1cccc(-c2oc3cc(O)c(C(=O)O)cc3c2-c2cn(CCCC(=O)Nc3ccccc3)nn2)c1
• InChI: InChI=1S/C28H24N4O5/c1-17-7-5-8-18(13-17)27-26(21-14-20(28(35)36)23(33)15-24(21)37-27)22-16-32(31-30-22)12-6-11-25(34)29-19-9-3-2-4-10-19/h2-5,7-10,13-16,33H,6,11-12H2,1H3,(H,29,34)(H,35,36)
• InChIKey: IPLHXTQXRSBRTL-UHFFFAOYSA-N
• XLogP: 5.49
• TPSA: 130.48 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.52
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-anilino-4-oxobutyl)triazol-4-yl]-6-hydroxy-2-(3-methylphenyl)-1-benzofuran-5-carboxylic acid?

The IUPAC name of 3-[1-(4-anilino-4-oxobutyl)triazol-4-yl]-6-hydroxy-2-(3-methylphenyl)-1-benzofuran-5-carboxylic acid (CID 50942042) is 3-[1-(4-anilino-4-oxobutyl)triazol-4-yl]-6-hydroxy-2-(3-methylphenyl)-1-benzofuran-5-carboxylic acid.

What is the SMILES notation for 3-[1-(4-anilino-4-oxobutyl)triazol-4-yl]-6-hydroxy-2-(3-methylphenyl)-1-benzofuran-5-carboxylic acid?

The canonical SMILES for 3-[1-(4-anilino-4-oxobutyl)triazol-4-yl]-6-hydroxy-2-(3-methylphenyl)-1-benzofuran-5-carboxylic acid is Cc1cccc(-c2oc3cc(O)c(C(=O)O)cc3c2-c2cn(CCCC(=O)Nc3ccccc3)nn2)c1.

What is the InChIKey of 3-[1-(4-anilino-4-oxobutyl)triazol-4-yl]-6-hydroxy-2-(3-methylphenyl)-1-benzofuran-5-carboxylic acid?

The InChIKey is IPLHXTQXRSBRTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24N4O5/c1-17-7-5-8-18(13-17)27-26(21-14-20(28(35)36)23(33)15-24(21)37-27)22-16-32(31-30-22)12-6-11-25(34)29-19-9-3-2-4-10-19/h2-5,7-10,13-16,33H,6,11-12H2,1H3,(H,29,34)(H,35,36).

What are the key properties of 3-[1-(4-anilino-4-oxobutyl)triazol-4-yl]-6-hydroxy-2-(3-methylphenyl)-1-benzofuran-5-carboxylic acid?

3-[1-(4-anilino-4-oxobutyl)triazol-4-yl]-6-hydroxy-2-(3-methylphenyl)-1-benzofuran-5-carboxylic acid has a molecular weight of 496.52 g/mol, XLogP of 5.49, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-(4-anilino-4-oxobutyl)triazol-4-yl]-6-hydroxy-2-(3-methylphenyl)-1-benzofuran-5-carboxylic acid is sourced from PubChem (CID 50942042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).