[4-[(Z)-[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-2-ethoxyphenyl] 4-nitrobenzoate

C27H30N8O7 — CID 124544758

About [4-[(Z)-[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-2-ethoxyphenyl] 4-nitrobenzoate

[4-[(Z)-[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-2-ethoxyphenyl] 4-nitrobenzoate (PubChem CID 124544758) has the molecular formula C27H30N8O7 and a molecular weight of 578.59 g/mol. Its IUPAC name is [4-[(Z)-[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-2-ethoxyphenyl] 4-nitrobenzoate.

Molecular Properties

• Compound Name: [4-[(Z)-[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-2-ethoxyphenyl] 4-nitrobenzoate
• PubChem CID: 124544758
• Molecular Formula: C27H30N8O7
• Molecular Weight: 578.59 g/mol
• Exact Mass: 578.22
• IUPAC Name: [4-[(Z)-[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-2-ethoxyphenyl] 4-nitrobenzoate
• SMILES: CCOc1cc(/C=N\Nc2nc(N3CCOCC3)nc(N3CCOCC3)n2)ccc1OC(=O)c1ccc([N+](=O)[O-])cc1
• InChI: InChI=1S/C27H30N8O7/c1-2-41-23-17-19(3-8-22(23)42-24(36)20-4-6-21(7-5-20)35(37)38)18-28-32-25-29-26(33-9-13-39-14-10-33)31-27(30-25)34-11-15-40-16-12-34/h3-8,17-18H,2,9-16H2,1H3,(H,29,30,31,32)/b28-18-
• InChIKey: CGYNVNCFHXBTNE-VEILYXNESA-N
• XLogP: 2.52
• TPSA: 166.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.59
LogP ≤ 5	2.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[(Z)-[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-2-ethoxyphenyl] 4-nitrobenzoate?

The IUPAC name of [4-[(Z)-[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-2-ethoxyphenyl] 4-nitrobenzoate (CID 124544758) is [4-[(Z)-[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-2-ethoxyphenyl] 4-nitrobenzoate.

What is the SMILES notation for [4-[(Z)-[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-2-ethoxyphenyl] 4-nitrobenzoate?

The canonical SMILES for [4-[(Z)-[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-2-ethoxyphenyl] 4-nitrobenzoate is CCOc1cc(/C=N\Nc2nc(N3CCOCC3)nc(N3CCOCC3)n2)ccc1OC(=O)c1ccc([N+](=O)[O-])cc1.

What is the InChIKey of [4-[(Z)-[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-2-ethoxyphenyl] 4-nitrobenzoate?

The InChIKey is CGYNVNCFHXBTNE-VEILYXNESA-N. The full InChI is InChI=1S/C27H30N8O7/c1-2-41-23-17-19(3-8-22(23)42-24(36)20-4-6-21(7-5-20)35(37)38)18-28-32-25-29-26(33-9-13-39-14-10-33)31-27(30-25)34-11-15-40-16-12-34/h3-8,17-18H,2,9-16H2,1H3,(H,29,30,31,32)/b28-18-.

What are the key properties of [4-[(Z)-[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-2-ethoxyphenyl] 4-nitrobenzoate?

[4-[(Z)-[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-2-ethoxyphenyl] 4-nitrobenzoate has a molecular weight of 578.59 g/mol, XLogP of 2.52, 10 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(Z)-[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-2-ethoxyphenyl] 4-nitrobenzoate is sourced from PubChem (CID 124544758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).