2-methoxy-6-[(E)-[[4-(4-methoxyanilino)-6-(4-nitroanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]phenol

C24H22N8O5 — CID 135479360

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

2-methoxy-6-[(E)-[[4-(4-methoxyanilino)-6-(4-nitroanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]phenol (PubChem CID 135479360) has the molecular formula C24H22N8O5 and a molecular weight of 502.49 g/mol. Its IUPAC name is 2-methoxy-6-[(E)-[[4-(4-methoxyanilino)-6-(4-nitroanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]phenol.

Molecular Properties

• Compound Name: 2-methoxy-6-[(E)-[[4-(4-methoxyanilino)-6-(4-nitroanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]phenol
• PubChem CID: 135479360
• Molecular Formula: C24H22N8O5
• Molecular Weight: 502.49 g/mol
• Exact Mass: 502.17
• IUPAC Name: 2-methoxy-6-[(E)-[[4-(4-methoxyanilino)-6-(4-nitroanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]phenol
• SMILES: COc1ccc(Nc2nc(N/N=C/c3cccc(OC)c3O)nc(Nc3ccc([N+](=O)[O-])cc3)n2)cc1
• InChI: InChI=1S/C24H22N8O5/c1-36-19-12-8-17(9-13-19)27-23-28-22(26-16-6-10-18(11-7-16)32(34)35)29-24(30-23)31-25-14-15-4-3-5-20(37-2)21(15)33/h3-14,33H,1-2H3,(H3,26,27,28,29,30,31)/b25-14+
• InChIKey: CLZBFDIXUBQCDV-AFUMVMLFSA-N
• XLogP: 4.44
• TPSA: 168.95 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.49
LogP ≤ 5	4.44
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'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 2-methoxy-6-[(E)-[[4-(4-methoxyanilino)-6-(4-nitroanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]phenol?

The IUPAC name of 2-methoxy-6-[(E)-[[4-(4-methoxyanilino)-6-(4-nitroanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]phenol (CID 135479360) is 2-methoxy-6-[(E)-[[4-(4-methoxyanilino)-6-(4-nitroanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]phenol.

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

The canonical SMILES for 2-methoxy-6-[(E)-[[4-(4-methoxyanilino)-6-(4-nitroanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]phenol is COc1ccc(Nc2nc(N/N=C/c3cccc(OC)c3O)nc(Nc3ccc([N+](=O)[O-])cc3)n2)cc1.

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

The InChIKey is CLZBFDIXUBQCDV-AFUMVMLFSA-N. The full InChI is InChI=1S/C24H22N8O5/c1-36-19-12-8-17(9-13-19)27-23-28-22(26-16-6-10-18(11-7-16)32(34)35)29-24(30-23)31-25-14-15-4-3-5-20(37-2)21(15)33/h3-14,33H,1-2H3,(H3,26,27,28,29,30,31)/b25-14+.

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

2-methoxy-6-[(E)-[[4-(4-methoxyanilino)-6-(4-nitroanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]phenol has a molecular weight of 502.49 g/mol, XLogP of 4.44, 10 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methoxy-6-[(E)-[[4-(4-methoxyanilino)-6-(4-nitroanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]phenol is sourced from PubChem (CID 135479360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).