[4-[(Z)-[[1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(4-fluorophenoxy)methyl]triazole-4-carbonyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 3-methoxybenzoate

C29H25FN8O7 — CID 6183342

About [4-[(Z)-[[1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(4-fluorophenoxy)methyl]triazole-4-carbonyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 3-methoxybenzoate

[4-[(Z)-[[1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(4-fluorophenoxy)methyl]triazole-4-carbonyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 3-methoxybenzoate (PubChem CID 6183342) has the molecular formula C29H25FN8O7 and a molecular weight of 616.57 g/mol. Its IUPAC name is [4-[(Z)-[[1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(4-fluorophenoxy)methyl]triazole-4-carbonyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 3-methoxybenzoate.

Molecular Properties

• Compound Name: [4-[(Z)-[[1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(4-fluorophenoxy)methyl]triazole-4-carbonyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 3-methoxybenzoate
• PubChem CID: 6183342
• Molecular Formula: C29H25FN8O7
• Molecular Weight: 616.57 g/mol
• Exact Mass: 616.18
• IUPAC Name: [4-[(Z)-[[1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(4-fluorophenoxy)methyl]triazole-4-carbonyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 3-methoxybenzoate
• SMILES: CCOc1cc(/C=N\NC(=O)c2nnn(-c3nonc3N)c2COc2ccc(F)cc2)ccc1OC(=O)c1cccc(OC)c1
• InChI: InChI=1S/C29H25FN8O7/c1-3-42-24-13-17(7-12-23(24)44-29(40)18-5-4-6-21(14-18)41-2)15-32-34-28(39)25-22(16-43-20-10-8-19(30)9-11-20)38(37-33-25)27-26(31)35-45-36-27/h4-15H,3,16H2,1-2H3,(H2,31,35)(H,34,39)/b32-15-
• InChIKey: XDRJDBTZPRNYEV-CNCDYAKUSA-N
• XLogP: 3.34
• TPSA: 191.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	616.57
LogP ≤ 5	3.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', '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)-[[1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(4-fluorophenoxy)methyl]triazole-4-carbonyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 3-methoxybenzoate?

The IUPAC name of [4-[(Z)-[[1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(4-fluorophenoxy)methyl]triazole-4-carbonyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 3-methoxybenzoate (CID 6183342) is [4-[(Z)-[[1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(4-fluorophenoxy)methyl]triazole-4-carbonyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 3-methoxybenzoate.

What is the SMILES notation for [4-[(Z)-[[1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(4-fluorophenoxy)methyl]triazole-4-carbonyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 3-methoxybenzoate?

The canonical SMILES for [4-[(Z)-[[1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(4-fluorophenoxy)methyl]triazole-4-carbonyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 3-methoxybenzoate is CCOc1cc(/C=N\NC(=O)c2nnn(-c3nonc3N)c2COc2ccc(F)cc2)ccc1OC(=O)c1cccc(OC)c1.

What is the InChIKey of [4-[(Z)-[[1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(4-fluorophenoxy)methyl]triazole-4-carbonyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 3-methoxybenzoate?

The InChIKey is XDRJDBTZPRNYEV-CNCDYAKUSA-N. The full InChI is InChI=1S/C29H25FN8O7/c1-3-42-24-13-17(7-12-23(24)44-29(40)18-5-4-6-21(14-18)41-2)15-32-34-28(39)25-22(16-43-20-10-8-19(30)9-11-20)38(37-33-25)27-26(31)35-45-36-27/h4-15H,3,16H2,1-2H3,(H2,31,35)(H,34,39)/b32-15-.

What are the key properties of [4-[(Z)-[[1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(4-fluorophenoxy)methyl]triazole-4-carbonyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 3-methoxybenzoate?

[4-[(Z)-[[1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(4-fluorophenoxy)methyl]triazole-4-carbonyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 3-methoxybenzoate has a molecular weight of 616.57 g/mol, XLogP of 3.34, 12 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(Z)-[[1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(4-fluorophenoxy)methyl]triazole-4-carbonyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 3-methoxybenzoate is sourced from PubChem (CID 6183342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).