3-[2-(3-methylphenyl)ethynyl]-4H-imidazo[5,1-c][1,4]benzoxazine

C₁₉H₁₄N₂O — CID 118732213

About 3-[2-(3-methylphenyl)ethynyl]-4H-imidazo[5,1-c][1,4]benzoxazine

3-[2-(3-methylphenyl)ethynyl]-4H-imidazo[5,1-c][1,4]benzoxazine (PubChem CID 118732213) has the molecular formula C₁₉H₁₄N₂O and a molecular weight of 286.33 g/mol. Its IUPAC name is 3-[2-(3-methylphenyl)ethynyl]-4H-imidazo[5,1-c][1,4]benzoxazine.

Molecular Properties

• Compound Name: 3-[2-(3-methylphenyl)ethynyl]-4H-imidazo[5,1-c][1,4]benzoxazine
• PubChem CID: 118732213
• Molecular Formula: C₁₉H₁₄N₂O
• Molecular Weight: 286.33 g/mol
• Exact Mass: 286.11
• IUPAC Name: 3-[2-(3-methylphenyl)ethynyl]-4H-imidazo[5,1-c][1,4]benzoxazine
• SMILES: Cc1cccc(C#Cc2ncn3c2COc2ccccc2-3)c1
• InChI: InChI=1S/C19H14N2O/c1-14-5-4-6-15(11-14)9-10-16-18-12-22-19-8-3-2-7-17(19)21(18)13-20-16/h2-8,11,13H,12H2,1H3
• InChIKey: GEFDSAOHFGLQEZ-UHFFFAOYSA-N
• XLogP: 3.47
• TPSA: 27.05 Ų
• H-Bond Acceptors: 3
• Heavy Atoms: 22
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	286.33
LogP ≤ 5	3.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[2-(3-methylphenyl)ethynyl]-4H-imidazo[5,1-c][1,4]benzoxazine?

The IUPAC name of 3-[2-(3-methylphenyl)ethynyl]-4H-imidazo[5,1-c][1,4]benzoxazine (CID 118732213) is 3-[2-(3-methylphenyl)ethynyl]-4H-imidazo[5,1-c][1,4]benzoxazine.

What is the SMILES notation for 3-[2-(3-methylphenyl)ethynyl]-4H-imidazo[5,1-c][1,4]benzoxazine?

The canonical SMILES for 3-[2-(3-methylphenyl)ethynyl]-4H-imidazo[5,1-c][1,4]benzoxazine is Cc1cccc(C#Cc2ncn3c2COc2ccccc2-3)c1.

What is the InChIKey of 3-[2-(3-methylphenyl)ethynyl]-4H-imidazo[5,1-c][1,4]benzoxazine?

The InChIKey is GEFDSAOHFGLQEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14N2O/c1-14-5-4-6-15(11-14)9-10-16-18-12-22-19-8-3-2-7-17(19)21(18)13-20-16/h2-8,11,13H,12H2,1H3.

What are the key properties of 3-[2-(3-methylphenyl)ethynyl]-4H-imidazo[5,1-c][1,4]benzoxazine?

3-[2-(3-methylphenyl)ethynyl]-4H-imidazo[5,1-c][1,4]benzoxazine has a molecular weight of 286.33 g/mol, XLogP of 3.47, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-(3-methylphenyl)ethynyl]-4H-imidazo[5,1-c][1,4]benzoxazine is sourced from PubChem (CID 118732213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 118732213 — identifiers, structure, computed properties (public domain)

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