2-[(E)-2-(4-ethynylphenyl)ethenyl]-4-[[4-[4-(triazol-1-yl)butyl]phenoxy]methyl]-1,3-oxazole

C26H24N4O2 — CID 146831159

About 2-[(E)-2-(4-ethynylphenyl)ethenyl]-4-[[4-[4-(triazol-1-yl)butyl]phenoxy]methyl]-1,3-oxazole

2-[(E)-2-(4-ethynylphenyl)ethenyl]-4-[[4-[4-(triazol-1-yl)butyl]phenoxy]methyl]-1,3-oxazole (PubChem CID 146831159) has the molecular formula C26H24N4O2 and a molecular weight of 424.50 g/mol. Its IUPAC name is 2-[(E)-2-(4-ethynylphenyl)ethenyl]-4-[[4-[4-(triazol-1-yl)butyl]phenoxy]methyl]-1,3-oxazole.

Molecular Properties

• Compound Name: 2-[(E)-2-(4-ethynylphenyl)ethenyl]-4-[[4-[4-(triazol-1-yl)butyl]phenoxy]methyl]-1,3-oxazole
• PubChem CID: 146831159
• Molecular Formula: C26H24N4O2
• Molecular Weight: 424.50 g/mol
• Exact Mass: 424.19
• IUPAC Name: 2-[(E)-2-(4-ethynylphenyl)ethenyl]-4-[[4-[4-(triazol-1-yl)butyl]phenoxy]methyl]-1,3-oxazole
• SMILES: C#Cc1ccc(/C=C/c2nc(COc3ccc(CCCCn4ccnn4)cc3)co2)cc1
• InChI: InChI=1S/C26H24N4O2/c1-2-21-6-8-23(9-7-21)12-15-26-28-24(20-32-26)19-31-25-13-10-22(11-14-25)5-3-4-17-30-18-16-27-29-30/h1,6-16,18,20H,3-5,17,19H2/b15-12+
• InChIKey: SEFUDOSITYQPIY-NTCAYCPXSA-N
• XLogP: 5.02
• TPSA: 65.97 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	424.50
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-(4-ethynylphenyl)ethenyl]-4-[[4-[4-(triazol-1-yl)butyl]phenoxy]methyl]-1,3-oxazole?

The IUPAC name of 2-[(E)-2-(4-ethynylphenyl)ethenyl]-4-[[4-[4-(triazol-1-yl)butyl]phenoxy]methyl]-1,3-oxazole (CID 146831159) is 2-[(E)-2-(4-ethynylphenyl)ethenyl]-4-[[4-[4-(triazol-1-yl)butyl]phenoxy]methyl]-1,3-oxazole.

What is the SMILES notation for 2-[(E)-2-(4-ethynylphenyl)ethenyl]-4-[[4-[4-(triazol-1-yl)butyl]phenoxy]methyl]-1,3-oxazole?

The canonical SMILES for 2-[(E)-2-(4-ethynylphenyl)ethenyl]-4-[[4-[4-(triazol-1-yl)butyl]phenoxy]methyl]-1,3-oxazole is C#Cc1ccc(/C=C/c2nc(COc3ccc(CCCCn4ccnn4)cc3)co2)cc1.

What is the InChIKey of 2-[(E)-2-(4-ethynylphenyl)ethenyl]-4-[[4-[4-(triazol-1-yl)butyl]phenoxy]methyl]-1,3-oxazole?

The InChIKey is SEFUDOSITYQPIY-NTCAYCPXSA-N. The full InChI is InChI=1S/C26H24N4O2/c1-2-21-6-8-23(9-7-21)12-15-26-28-24(20-32-26)19-31-25-13-10-22(11-14-25)5-3-4-17-30-18-16-27-29-30/h1,6-16,18,20H,3-5,17,19H2/b15-12+.

What are the key properties of 2-[(E)-2-(4-ethynylphenyl)ethenyl]-4-[[4-[4-(triazol-1-yl)butyl]phenoxy]methyl]-1,3-oxazole?

2-[(E)-2-(4-ethynylphenyl)ethenyl]-4-[[4-[4-(triazol-1-yl)butyl]phenoxy]methyl]-1,3-oxazole has a molecular weight of 424.50 g/mol, XLogP of 5.02, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(E)-2-(4-ethynylphenyl)ethenyl]-4-[[4-[4-(triazol-1-yl)butyl]phenoxy]methyl]-1,3-oxazole is sourced from PubChem (CID 146831159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).