2-(4-methylpentan-2-yl)-5-pyridin-4-yl-1,3-benzoxazole

C₁₈H₂₀N₂O — CID 118864139

About 2-(4-methylpentan-2-yl)-5-pyridin-4-yl-1,3-benzoxazole

2-(4-methylpentan-2-yl)-5-pyridin-4-yl-1,3-benzoxazole (PubChem CID 118864139) has the molecular formula C₁₈H₂₀N₂O and a molecular weight of 280.37 g/mol. Its IUPAC name is 2-(4-methylpentan-2-yl)-5-pyridin-4-yl-1,3-benzoxazole.

Molecular Properties

• Compound Name: 2-(4-methylpentan-2-yl)-5-pyridin-4-yl-1,3-benzoxazole
• PubChem CID: 118864139
• Molecular Formula: C₁₈H₂₀N₂O
• Molecular Weight: 280.37 g/mol
• Exact Mass: 280.16
• IUPAC Name: 2-(4-methylpentan-2-yl)-5-pyridin-4-yl-1,3-benzoxazole
• SMILES: CC(C)CC(C)c1nc2cc(-c3ccncc3)ccc2o1
• InChI: InChI=1S/C18H20N2O/c1-12(2)10-13(3)18-20-16-11-15(4-5-17(16)21-18)14-6-8-19-9-7-14/h4-9,11-13H,10H2,1-3H3
• InChIKey: HPBBCOFETIHSSE-UHFFFAOYSA-N
• XLogP: 5.04
• TPSA: 38.92 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 21
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	280.37
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylpentan-2-yl)-5-pyridin-4-yl-1,3-benzoxazole?

The IUPAC name of 2-(4-methylpentan-2-yl)-5-pyridin-4-yl-1,3-benzoxazole (CID 118864139) is 2-(4-methylpentan-2-yl)-5-pyridin-4-yl-1,3-benzoxazole.

What is the SMILES notation for 2-(4-methylpentan-2-yl)-5-pyridin-4-yl-1,3-benzoxazole?

The canonical SMILES for 2-(4-methylpentan-2-yl)-5-pyridin-4-yl-1,3-benzoxazole is CC(C)CC(C)c1nc2cc(-c3ccncc3)ccc2o1.

What is the InChIKey of 2-(4-methylpentan-2-yl)-5-pyridin-4-yl-1,3-benzoxazole?

The InChIKey is HPBBCOFETIHSSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O/c1-12(2)10-13(3)18-20-16-11-15(4-5-17(16)21-18)14-6-8-19-9-7-14/h4-9,11-13H,10H2,1-3H3.

What are the key properties of 2-(4-methylpentan-2-yl)-5-pyridin-4-yl-1,3-benzoxazole?

2-(4-methylpentan-2-yl)-5-pyridin-4-yl-1,3-benzoxazole has a molecular weight of 280.37 g/mol, XLogP of 5.04, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-methylpentan-2-yl)-5-pyridin-4-yl-1,3-benzoxazole is sourced from PubChem (CID 118864139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 118864139 — identifiers, structure, computed properties (public domain)

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