methyl 5-[[4-[[[1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(phenoxymethyl)triazole-4-carbonyl]hydrazinylidene]methyl]-2-ethoxyphenoxy]methyl]furan-2-carboxylate

C28H26N8O8 — CID 3529517

About methyl 5-[[4-[[[1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(phenoxymethyl)triazole-4-carbonyl]hydrazinylidene]methyl]-2-ethoxyphenoxy]methyl]furan-2-carboxylate

methyl 5-[[4-[[[1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(phenoxymethyl)triazole-4-carbonyl]hydrazinylidene]methyl]-2-ethoxyphenoxy]methyl]furan-2-carboxylate (PubChem CID 3529517) has the molecular formula C28H26N8O8 and a molecular weight of 602.56 g/mol. Its IUPAC name is methyl 5-[[4-[[[1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(phenoxymethyl)triazole-4-carbonyl]hydrazinylidene]methyl]-2-ethoxyphenoxy]methyl]furan-2-carboxylate.

Molecular Properties

• Compound Name: methyl 5-[[4-[[[1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(phenoxymethyl)triazole-4-carbonyl]hydrazinylidene]methyl]-2-ethoxyphenoxy]methyl]furan-2-carboxylate
• PubChem CID: 3529517
• Molecular Formula: C28H26N8O8
• Molecular Weight: 602.56 g/mol
• Exact Mass: 602.19
• IUPAC Name: methyl 5-[[4-[[[1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(phenoxymethyl)triazole-4-carbonyl]hydrazinylidene]methyl]-2-ethoxyphenoxy]methyl]furan-2-carboxylate
• SMILES: CCOc1cc(C=NNC(=O)c2nnn(-c3nonc3N)c2COc2ccccc2)ccc1OCc1ccc(C(=O)OC)o1
• InChI: InChI=1S/C28H26N8O8/c1-3-40-23-13-17(9-11-21(23)42-15-19-10-12-22(43-19)28(38)39-2)14-30-32-27(37)24-20(16-41-18-7-5-4-6-8-18)36(35-31-24)26-25(29)33-44-34-26/h4-14H,3,15-16H2,1-2H3,(H2,29,33)(H,32,37)
• InChIKey: LXFDOJJBIOISBH-UHFFFAOYSA-N
• XLogP: 2.93
• TPSA: 204.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 13
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.56
LogP ≤ 5	2.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[4-[[[1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(phenoxymethyl)triazole-4-carbonyl]hydrazinylidene]methyl]-2-ethoxyphenoxy]methyl]furan-2-carboxylate?

The IUPAC name of methyl 5-[[4-[[[1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(phenoxymethyl)triazole-4-carbonyl]hydrazinylidene]methyl]-2-ethoxyphenoxy]methyl]furan-2-carboxylate (CID 3529517) is methyl 5-[[4-[[[1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(phenoxymethyl)triazole-4-carbonyl]hydrazinylidene]methyl]-2-ethoxyphenoxy]methyl]furan-2-carboxylate.

What is the SMILES notation for methyl 5-[[4-[[[1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(phenoxymethyl)triazole-4-carbonyl]hydrazinylidene]methyl]-2-ethoxyphenoxy]methyl]furan-2-carboxylate?

The canonical SMILES for methyl 5-[[4-[[[1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(phenoxymethyl)triazole-4-carbonyl]hydrazinylidene]methyl]-2-ethoxyphenoxy]methyl]furan-2-carboxylate is CCOc1cc(C=NNC(=O)c2nnn(-c3nonc3N)c2COc2ccccc2)ccc1OCc1ccc(C(=O)OC)o1.

What is the InChIKey of methyl 5-[[4-[[[1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(phenoxymethyl)triazole-4-carbonyl]hydrazinylidene]methyl]-2-ethoxyphenoxy]methyl]furan-2-carboxylate?

The InChIKey is LXFDOJJBIOISBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N8O8/c1-3-40-23-13-17(9-11-21(23)42-15-19-10-12-22(43-19)28(38)39-2)14-30-32-27(37)24-20(16-41-18-7-5-4-6-8-18)36(35-31-24)26-25(29)33-44-34-26/h4-14H,3,15-16H2,1-2H3,(H2,29,33)(H,32,37).

What are the key properties of methyl 5-[[4-[[[1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(phenoxymethyl)triazole-4-carbonyl]hydrazinylidene]methyl]-2-ethoxyphenoxy]methyl]furan-2-carboxylate?

methyl 5-[[4-[[[1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(phenoxymethyl)triazole-4-carbonyl]hydrazinylidene]methyl]-2-ethoxyphenoxy]methyl]furan-2-carboxylate has a molecular weight of 602.56 g/mol, XLogP of 2.93, 13 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-[[4-[[[1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(phenoxymethyl)triazole-4-carbonyl]hydrazinylidene]methyl]-2-ethoxyphenoxy]methyl]furan-2-carboxylate is sourced from PubChem (CID 3529517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).