2-[4-[[3-[[1-[2-(4-nitroanilino)-2-oxoethyl]triazol-4-yl]methoxy]phenoxy]methyl]triazol-1-yl]-N-(4-nitrophenyl)acetamide

C28H24N10O8 — CID 155564462

About 2-[4-[[3-[[1-[2-(4-nitroanilino)-2-oxoethyl]triazol-4-yl]methoxy]phenoxy]methyl]triazol-1-yl]-N-(4-nitrophenyl)acetamide

2-[4-[[3-[[1-[2-(4-nitroanilino)-2-oxoethyl]triazol-4-yl]methoxy]phenoxy]methyl]triazol-1-yl]-N-(4-nitrophenyl)acetamide (PubChem CID 155564462) has the molecular formula C28H24N10O8 and a molecular weight of 628.56 g/mol. Its IUPAC name is 2-[4-[[3-[[1-[2-(4-nitroanilino)-2-oxoethyl]triazol-4-yl]methoxy]phenoxy]methyl]triazol-1-yl]-N-(4-nitrophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[4-[[3-[[1-[2-(4-nitroanilino)-2-oxoethyl]triazol-4-yl]methoxy]phenoxy]methyl]triazol-1-yl]-N-(4-nitrophenyl)acetamide
• PubChem CID: 155564462
• Molecular Formula: C28H24N10O8
• Molecular Weight: 628.56 g/mol
• Exact Mass: 628.18
• IUPAC Name: 2-[4-[[3-[[1-[2-(4-nitroanilino)-2-oxoethyl]triazol-4-yl]methoxy]phenoxy]methyl]triazol-1-yl]-N-(4-nitrophenyl)acetamide
• SMILES: O=C(Cn1cc(COc2cccc(OCc3cn(CC(=O)Nc4ccc([N+](=O)[O-])cc4)nn3)c2)nn1)Nc1ccc([N+](=O)[O-])cc1
• InChI: InChI=1S/C28H24N10O8/c39-27(29-19-4-8-23(9-5-19)37(41)42)15-35-13-21(31-33-35)17-45-25-2-1-3-26(12-25)46-18-22-14-36(34-32-22)16-28(40)30-20-6-10-24(11-7-20)38(43)44/h1-14H,15-18H2,(H,29,39)(H,30,40)
• InChIKey: AOOADCJIEVJGDK-UHFFFAOYSA-N
• XLogP: 3.12
• TPSA: 224.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 14
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	628.56
LogP ≤ 5	3.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'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-[4-[[3-[[1-[2-(4-nitroanilino)-2-oxoethyl]triazol-4-yl]methoxy]phenoxy]methyl]triazol-1-yl]-N-(4-nitrophenyl)acetamide?

The IUPAC name of 2-[4-[[3-[[1-[2-(4-nitroanilino)-2-oxoethyl]triazol-4-yl]methoxy]phenoxy]methyl]triazol-1-yl]-N-(4-nitrophenyl)acetamide (CID 155564462) is 2-[4-[[3-[[1-[2-(4-nitroanilino)-2-oxoethyl]triazol-4-yl]methoxy]phenoxy]methyl]triazol-1-yl]-N-(4-nitrophenyl)acetamide.

What is the SMILES notation for 2-[4-[[3-[[1-[2-(4-nitroanilino)-2-oxoethyl]triazol-4-yl]methoxy]phenoxy]methyl]triazol-1-yl]-N-(4-nitrophenyl)acetamide?

The canonical SMILES for 2-[4-[[3-[[1-[2-(4-nitroanilino)-2-oxoethyl]triazol-4-yl]methoxy]phenoxy]methyl]triazol-1-yl]-N-(4-nitrophenyl)acetamide is O=C(Cn1cc(COc2cccc(OCc3cn(CC(=O)Nc4ccc([N+](=O)[O-])cc4)nn3)c2)nn1)Nc1ccc([N+](=O)[O-])cc1.

What is the InChIKey of 2-[4-[[3-[[1-[2-(4-nitroanilino)-2-oxoethyl]triazol-4-yl]methoxy]phenoxy]methyl]triazol-1-yl]-N-(4-nitrophenyl)acetamide?

The InChIKey is AOOADCJIEVJGDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24N10O8/c39-27(29-19-4-8-23(9-5-19)37(41)42)15-35-13-21(31-33-35)17-45-25-2-1-3-26(12-25)46-18-22-14-36(34-32-22)16-28(40)30-20-6-10-24(11-7-20)38(43)44/h1-14H,15-18H2,(H,29,39)(H,30,40).

What are the key properties of 2-[4-[[3-[[1-[2-(4-nitroanilino)-2-oxoethyl]triazol-4-yl]methoxy]phenoxy]methyl]triazol-1-yl]-N-(4-nitrophenyl)acetamide?

2-[4-[[3-[[1-[2-(4-nitroanilino)-2-oxoethyl]triazol-4-yl]methoxy]phenoxy]methyl]triazol-1-yl]-N-(4-nitrophenyl)acetamide has a molecular weight of 628.56 g/mol, XLogP of 3.12, 14 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[3-[[1-[2-(4-nitroanilino)-2-oxoethyl]triazol-4-yl]methoxy]phenoxy]methyl]triazol-1-yl]-N-(4-nitrophenyl)acetamide is sourced from PubChem (CID 155564462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).