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

C18H20N2O — CID 118864139

IUPAC2-(4-methylpentan-2-yl)-5-pyridin-4-yl-1,3-benzoxazole
SMILESCC(C)CC(C)c1nc2cc(-c3ccncc3)ccc2o1
InChIInChI=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
InChIKeyHPBBCOFETIHSSE-UHFFFAOYSA-N
MW280.37 g/mol
LogP5.04
Rot. Bonds4

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 Name2-(4-methylpentan-2-yl)-5-pyridin-4-yl-1,3-benzoxazole
PubChem CID118864139
Molecular FormulaC18H20N2O
Molecular Weight280.37 g/mol
Exact Mass280.16
IUPAC Name2-(4-methylpentan-2-yl)-5-pyridin-4-yl-1,3-benzoxazole
SMILESCC(C)CC(C)c1nc2cc(-c3ccncc3)ccc2o1
InChIInChI=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
InChIKeyHPBBCOFETIHSSE-UHFFFAOYSA-N
XLogP5.04
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500280.37
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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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).