4,8-bis(hex-1-ynyl)-2,6-dimethyl-[1,3]oxazolo[5,4-f][1,3]benzoxazole

C22H24N2O2 — CID 56651463

About 4,8-bis(hex-1-ynyl)-2,6-dimethyl-[1,3]oxazolo[5,4-f][1,3]benzoxazole

4,8-bis(hex-1-ynyl)-2,6-dimethyl-[1,3]oxazolo[5,4-f][1,3]benzoxazole (PubChem CID 56651463) has the molecular formula C22H24N2O2 and a molecular weight of 348.45 g/mol. Its IUPAC name is 4,8-bis(hex-1-ynyl)-2,6-dimethyl-[1,3]oxazolo[5,4-f][1,3]benzoxazole.

Molecular Properties

• Compound Name: 4,8-bis(hex-1-ynyl)-2,6-dimethyl-[1,3]oxazolo[5,4-f][1,3]benzoxazole
• PubChem CID: 56651463
• Molecular Formula: C22H24N2O2
• Molecular Weight: 348.45 g/mol
• Exact Mass: 348.18
• IUPAC Name: 4,8-bis(hex-1-ynyl)-2,6-dimethyl-[1,3]oxazolo[5,4-f][1,3]benzoxazole
• SMILES: CCCCC#Cc1c2nc(C)oc2c(C#CCCCC)c2nc(C)oc12
• InChI: InChI=1S/C22H24N2O2/c1-5-7-9-11-13-17-19-22(26-15(3)23-19)18(14-12-10-8-6-2)20-21(17)25-16(4)24-20/h5-10H2,1-4H3
• InChIKey: DOIZWIYUCSWBBZ-UHFFFAOYSA-N
• XLogP: 5.67
• TPSA: 52.06 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	348.45
LogP ≤ 5	5.67
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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 4,8-bis(hex-1-ynyl)-2,6-dimethyl-[1,3]oxazolo[5,4-f][1,3]benzoxazole?

The IUPAC name of 4,8-bis(hex-1-ynyl)-2,6-dimethyl-[1,3]oxazolo[5,4-f][1,3]benzoxazole (CID 56651463) is 4,8-bis(hex-1-ynyl)-2,6-dimethyl-[1,3]oxazolo[5,4-f][1,3]benzoxazole.

What is the SMILES notation for 4,8-bis(hex-1-ynyl)-2,6-dimethyl-[1,3]oxazolo[5,4-f][1,3]benzoxazole?

The canonical SMILES for 4,8-bis(hex-1-ynyl)-2,6-dimethyl-[1,3]oxazolo[5,4-f][1,3]benzoxazole is CCCCC#Cc1c2nc(C)oc2c(C#CCCCC)c2nc(C)oc12.

What is the InChIKey of 4,8-bis(hex-1-ynyl)-2,6-dimethyl-[1,3]oxazolo[5,4-f][1,3]benzoxazole?

The InChIKey is DOIZWIYUCSWBBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O2/c1-5-7-9-11-13-17-19-22(26-15(3)23-19)18(14-12-10-8-6-2)20-21(17)25-16(4)24-20/h5-10H2,1-4H3.

What are the key properties of 4,8-bis(hex-1-ynyl)-2,6-dimethyl-[1,3]oxazolo[5,4-f][1,3]benzoxazole?

4,8-bis(hex-1-ynyl)-2,6-dimethyl-[1,3]oxazolo[5,4-f][1,3]benzoxazole has a molecular weight of 348.45 g/mol, XLogP of 5.67, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4,8-bis(hex-1-ynyl)-2,6-dimethyl-[1,3]oxazolo[5,4-f][1,3]benzoxazole is sourced from PubChem (CID 56651463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).