2-(4-tert-butylphenyl)-5-methyl-1,3-benzoxazole

C18H19NO — CID 2737826

IUPAC2-(4-tert-butylphenyl)-5-methyl-1,3-benzoxazole
SMILESCc1ccc2oc(-c3ccc(C(C)(C)C)cc3)nc2c1
InChIInChI=1S/C18H19NO/c1-12-5-10-16-15(11-12)19-17(20-16)13-6-8-14(9-7-13)18(2,3)4/h5-11H,1-4H3
InChIKeyPRFWZDOKAUZCCA-UHFFFAOYSA-N
MW265.36 g/mol
LogP5.10
Rot. Bonds1

About 2-(4-tert-butylphenyl)-5-methyl-1,3-benzoxazole

2-(4-tert-butylphenyl)-5-methyl-1,3-benzoxazole (PubChem CID 2737826) has the molecular formula C18H19NO and a molecular weight of 265.36 g/mol. Its IUPAC name is 2-(4-tert-butylphenyl)-5-methyl-1,3-benzoxazole.

Molecular Properties

Compound Name2-(4-tert-butylphenyl)-5-methyl-1,3-benzoxazole
PubChem CID2737826
Molecular FormulaC18H19NO
Molecular Weight265.36 g/mol
Exact Mass265.15
IUPAC Name2-(4-tert-butylphenyl)-5-methyl-1,3-benzoxazole
SMILESCc1ccc2oc(-c3ccc(C(C)(C)C)cc3)nc2c1
InChIInChI=1S/C18H19NO/c1-12-5-10-16-15(11-12)19-17(20-16)13-6-8-14(9-7-13)18(2,3)4/h5-11H,1-4H3
InChIKeyPRFWZDOKAUZCCA-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 2-(4-tert-butylphenyl)-5-methyl-1,3-benzoxazole?
The IUPAC name of 2-(4-tert-butylphenyl)-5-methyl-1,3-benzoxazole (CID 2737826) is 2-(4-tert-butylphenyl)-5-methyl-1,3-benzoxazole.
What is the SMILES notation for 2-(4-tert-butylphenyl)-5-methyl-1,3-benzoxazole?
The canonical SMILES for 2-(4-tert-butylphenyl)-5-methyl-1,3-benzoxazole is Cc1ccc2oc(-c3ccc(C(C)(C)C)cc3)nc2c1.
What is the InChIKey of 2-(4-tert-butylphenyl)-5-methyl-1,3-benzoxazole?
The InChIKey is PRFWZDOKAUZCCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO/c1-12-5-10-16-15(11-12)19-17(20-16)13-6-8-14(9-7-13)18(2,3)4/h5-11H,1-4H3.
What are the key properties of 2-(4-tert-butylphenyl)-5-methyl-1,3-benzoxazole?
2-(4-tert-butylphenyl)-5-methyl-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 2-(4-tert-butylphenyl)-5-methyl-1,3-benzoxazole is sourced from PubChem (CID 2737826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).