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

C29H24N8O5 — CID 22547847

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

3-[5-[(E)-[[4-(3,4-dimethylanilino)-6-(4-nitroanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]furan-2-yl]benzoic acid (PubChem CID 22547847) has the molecular formula C29H24N8O5 and a molecular weight of 564.56 g/mol. Its IUPAC name is 3-[5-[(E)-[[4-(3,4-dimethylanilino)-6-(4-nitroanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]furan-2-yl]benzoic acid.

Molecular Properties

• Compound Name: 3-[5-[(E)-[[4-(3,4-dimethylanilino)-6-(4-nitroanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]furan-2-yl]benzoic acid
• PubChem CID: 22547847
• Molecular Formula: C29H24N8O5
• Molecular Weight: 564.56 g/mol
• Exact Mass: 564.19
• IUPAC Name: 3-[5-[(E)-[[4-(3,4-dimethylanilino)-6-(4-nitroanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]furan-2-yl]benzoic acid
• SMILES: Cc1ccc(Nc2nc(N/N=C/c3ccc(-c4cccc(C(=O)O)c4)o3)nc(Nc3ccc([N+](=O)[O-])cc3)n2)cc1C
• InChI: InChI=1S/C29H24N8O5/c1-17-6-7-22(14-18(17)2)32-28-33-27(31-21-8-10-23(11-9-21)37(40)41)34-29(35-28)36-30-16-24-12-13-25(42-24)19-4-3-5-20(15-19)26(38)39/h3-16H,1-2H3,(H,38,39)(H3,31,32,33,34,35,36)/b30-16+
• InChIKey: FYIMQBIQHTYBBO-OKCVXOCRSA-N
• XLogP: 6.29
• TPSA: 180.70 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	564.56
LogP ≤ 5	6.29
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

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-(3,4-dimethylanilino)-6-(4-nitroanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]furan-2-yl]benzoic acid?

The IUPAC name of 3-[5-[(E)-[[4-(3,4-dimethylanilino)-6-(4-nitroanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]furan-2-yl]benzoic acid (CID 22547847) is 3-[5-[(E)-[[4-(3,4-dimethylanilino)-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-(3,4-dimethylanilino)-6-(4-nitroanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]furan-2-yl]benzoic acid?

The canonical SMILES for 3-[5-[(E)-[[4-(3,4-dimethylanilino)-6-(4-nitroanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]furan-2-yl]benzoic acid is Cc1ccc(Nc2nc(N/N=C/c3ccc(-c4cccc(C(=O)O)c4)o3)nc(Nc3ccc([N+](=O)[O-])cc3)n2)cc1C.

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

The InChIKey is FYIMQBIQHTYBBO-OKCVXOCRSA-N. The full InChI is InChI=1S/C29H24N8O5/c1-17-6-7-22(14-18(17)2)32-28-33-27(31-21-8-10-23(11-9-21)37(40)41)34-29(35-28)36-30-16-24-12-13-25(42-24)19-4-3-5-20(15-19)26(38)39/h3-16H,1-2H3,(H,38,39)(H3,31,32,33,34,35,36)/b30-16+.

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

3-[5-[(E)-[[4-(3,4-dimethylanilino)-6-(4-nitroanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]furan-2-yl]benzoic acid has a molecular weight of 564.56 g/mol, XLogP of 6.29, 10 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[(E)-[[4-(3,4-dimethylanilino)-6-(4-nitroanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]furan-2-yl]benzoic acid is sourced from PubChem (CID 22547847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).