5-tert-butyl-2-(2-methylphenyl)-1,3-benzoxazole

C18H19NO — CID 46085757

IUPAC5-tert-butyl-2-(2-methylphenyl)-1,3-benzoxazole
SMILESCc1ccccc1-c1nc2cc(C(C)(C)C)ccc2o1
InChIInChI=1S/C18H19NO/c1-12-7-5-6-8-14(12)17-19-15-11-13(18(2,3)4)9-10-16(15)20-17/h5-11H,1-4H3
InChIKeyBMQJJTPGRIMIER-UHFFFAOYSA-N
MW265.36 g/mol
LogP5.10
Rot. Bonds1

About 5-tert-butyl-2-(2-methylphenyl)-1,3-benzoxazole

5-tert-butyl-2-(2-methylphenyl)-1,3-benzoxazole (PubChem CID 46085757) has the molecular formula C18H19NO and a molecular weight of 265.36 g/mol. Its IUPAC name is 5-tert-butyl-2-(2-methylphenyl)-1,3-benzoxazole.

Molecular Properties

Compound Name5-tert-butyl-2-(2-methylphenyl)-1,3-benzoxazole
PubChem CID46085757
Molecular FormulaC18H19NO
Molecular Weight265.36 g/mol
Exact Mass265.15
IUPAC Name5-tert-butyl-2-(2-methylphenyl)-1,3-benzoxazole
SMILESCc1ccccc1-c1nc2cc(C(C)(C)C)ccc2o1
InChIInChI=1S/C18H19NO/c1-12-7-5-6-8-14(12)17-19-15-11-13(18(2,3)4)9-10-16(15)20-17/h5-11H,1-4H3
InChIKeyBMQJJTPGRIMIER-UHFFFAOYSA-N
XLogP5.10
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500265.36
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-2-(2-methylphenyl)-1,3-benzoxazole?
The IUPAC name of 5-tert-butyl-2-(2-methylphenyl)-1,3-benzoxazole (CID 46085757) is 5-tert-butyl-2-(2-methylphenyl)-1,3-benzoxazole.
What is the SMILES notation for 5-tert-butyl-2-(2-methylphenyl)-1,3-benzoxazole?
The canonical SMILES for 5-tert-butyl-2-(2-methylphenyl)-1,3-benzoxazole is Cc1ccccc1-c1nc2cc(C(C)(C)C)ccc2o1.
What is the InChIKey of 5-tert-butyl-2-(2-methylphenyl)-1,3-benzoxazole?
The InChIKey is BMQJJTPGRIMIER-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO/c1-12-7-5-6-8-14(12)17-19-15-11-13(18(2,3)4)9-10-16(15)20-17/h5-11H,1-4H3.
What are the key properties of 5-tert-butyl-2-(2-methylphenyl)-1,3-benzoxazole?
5-tert-butyl-2-(2-methylphenyl)-1,3-benzoxazole has a molecular weight of 265.36 g/mol, XLogP of 5.10, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-2-(2-methylphenyl)-1,3-benzoxazole is sourced from PubChem (CID 46085757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).