2-(4-tert-butylphenyl)-5,7-dimethyl-1,3-benzoxazole

C19H21NO — CID 71242093

IUPAC2-(4-tert-butylphenyl)-5,7-dimethyl-1,3-benzoxazole
SMILESCc1cc(C)c2oc(-c3ccc(C(C)(C)C)cc3)nc2c1
InChIInChI=1S/C19H21NO/c1-12-10-13(2)17-16(11-12)20-18(21-17)14-6-8-15(9-7-14)19(3,4)5/h6-11H,1-5H3
InChIKeyWJJXGAYHLXUHHV-UHFFFAOYSA-N
MW279.38 g/mol
LogP5.41
Rot. Bonds1

About 2-(4-tert-butylphenyl)-5,7-dimethyl-1,3-benzoxazole

2-(4-tert-butylphenyl)-5,7-dimethyl-1,3-benzoxazole (PubChem CID 71242093) has the molecular formula C19H21NO and a molecular weight of 279.38 g/mol. Its IUPAC name is 2-(4-tert-butylphenyl)-5,7-dimethyl-1,3-benzoxazole.

Molecular Properties

Compound Name2-(4-tert-butylphenyl)-5,7-dimethyl-1,3-benzoxazole
PubChem CID71242093
Molecular FormulaC19H21NO
Molecular Weight279.38 g/mol
Exact Mass279.16
IUPAC Name2-(4-tert-butylphenyl)-5,7-dimethyl-1,3-benzoxazole
SMILESCc1cc(C)c2oc(-c3ccc(C(C)(C)C)cc3)nc2c1
InChIInChI=1S/C19H21NO/c1-12-10-13(2)17-16(11-12)20-18(21-17)14-6-8-15(9-7-14)19(3,4)5/h6-11H,1-5H3
InChIKeyWJJXGAYHLXUHHV-UHFFFAOYSA-N
XLogP5.41
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500279.38
LogP ≤ 55.41
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)-5,7-dimethyl-1,3-benzoxazole?
The IUPAC name of 2-(4-tert-butylphenyl)-5,7-dimethyl-1,3-benzoxazole (CID 71242093) is 2-(4-tert-butylphenyl)-5,7-dimethyl-1,3-benzoxazole.
What is the SMILES notation for 2-(4-tert-butylphenyl)-5,7-dimethyl-1,3-benzoxazole?
The canonical SMILES for 2-(4-tert-butylphenyl)-5,7-dimethyl-1,3-benzoxazole is Cc1cc(C)c2oc(-c3ccc(C(C)(C)C)cc3)nc2c1.
What is the InChIKey of 2-(4-tert-butylphenyl)-5,7-dimethyl-1,3-benzoxazole?
The InChIKey is WJJXGAYHLXUHHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO/c1-12-10-13(2)17-16(11-12)20-18(21-17)14-6-8-15(9-7-14)19(3,4)5/h6-11H,1-5H3.
What are the key properties of 2-(4-tert-butylphenyl)-5,7-dimethyl-1,3-benzoxazole?
2-(4-tert-butylphenyl)-5,7-dimethyl-1,3-benzoxazole has a molecular weight of 279.38 g/mol, XLogP of 5.41, 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)-5,7-dimethyl-1,3-benzoxazole is sourced from PubChem (CID 71242093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).