3-[5-[(E)-[[4-(4-methoxyanilino)-6-(4-nitroanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]furan-2-yl]benzoic acid

C28H22N8O6 — CID 22829046

About 3-[5-[(E)-[[4-(4-methoxyanilino)-6-(4-nitroanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]furan-2-yl]benzoic acid

3-[5-[(E)-[[4-(4-methoxyanilino)-6-(4-nitroanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]furan-2-yl]benzoic acid (PubChem CID 22829046) has the molecular formula C28H22N8O6 and a molecular weight of 566.53 g/mol. Its IUPAC name is 3-[5-[(E)-[[4-(4-methoxyanilino)-6-(4-nitroanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]furan-2-yl]benzoic acid.

Molecular Properties

• Compound Name: 3-[5-[(E)-[[4-(4-methoxyanilino)-6-(4-nitroanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]furan-2-yl]benzoic acid
• PubChem CID: 22829046
• Molecular Formula: C28H22N8O6
• Molecular Weight: 566.53 g/mol
• Exact Mass: 566.17
• IUPAC Name: 3-[5-[(E)-[[4-(4-methoxyanilino)-6-(4-nitroanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]furan-2-yl]benzoic acid
• SMILES: COc1ccc(Nc2nc(N/N=C/c3ccc(-c4cccc(C(=O)O)c4)o3)nc(Nc3ccc([N+](=O)[O-])cc3)n2)cc1
• InChI: InChI=1S/C28H22N8O6/c1-41-22-11-7-20(8-12-22)31-27-32-26(30-19-5-9-21(10-6-19)36(39)40)33-28(34-27)35-29-16-23-13-14-24(42-23)17-3-2-4-18(15-17)25(37)38/h2-16H,1H3,(H,37,38)(H3,30,31,32,33,34,35)/b29-16+
• InChIKey: NGCIOPOJCWACLV-MUFRIFMGSA-N
• XLogP: 5.68
• TPSA: 189.93 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	566.53
LogP ≤ 5	5.68
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[5-[(E)-[[4-(4-methoxyanilino)-6-(4-nitroanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]furan-2-yl]benzoic acid?

The IUPAC name of 3-[5-[(E)-[[4-(4-methoxyanilino)-6-(4-nitroanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]furan-2-yl]benzoic acid (CID 22829046) is 3-[5-[(E)-[[4-(4-methoxyanilino)-6-(4-nitroanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]furan-2-yl]benzoic acid.

What is the SMILES notation for 3-[5-[(E)-[[4-(4-methoxyanilino)-6-(4-nitroanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]furan-2-yl]benzoic acid?

The canonical SMILES for 3-[5-[(E)-[[4-(4-methoxyanilino)-6-(4-nitroanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]furan-2-yl]benzoic acid is COc1ccc(Nc2nc(N/N=C/c3ccc(-c4cccc(C(=O)O)c4)o3)nc(Nc3ccc([N+](=O)[O-])cc3)n2)cc1.

What is the InChIKey of 3-[5-[(E)-[[4-(4-methoxyanilino)-6-(4-nitroanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]furan-2-yl]benzoic acid?

The InChIKey is NGCIOPOJCWACLV-MUFRIFMGSA-N. The full InChI is InChI=1S/C28H22N8O6/c1-41-22-11-7-20(8-12-22)31-27-32-26(30-19-5-9-21(10-6-19)36(39)40)33-28(34-27)35-29-16-23-13-14-24(42-23)17-3-2-4-18(15-17)25(37)38/h2-16H,1H3,(H,37,38)(H3,30,31,32,33,34,35)/b29-16+.

What are the key properties of 3-[5-[(E)-[[4-(4-methoxyanilino)-6-(4-nitroanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]furan-2-yl]benzoic acid?

3-[5-[(E)-[[4-(4-methoxyanilino)-6-(4-nitroanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]furan-2-yl]benzoic acid has a molecular weight of 566.53 g/mol, XLogP of 5.68, 11 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[(E)-[[4-(4-methoxyanilino)-6-(4-nitroanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]furan-2-yl]benzoic acid is sourced from PubChem (CID 22829046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).