5-bromo-2-(3-tert-butylphenyl)-1,3-benzoxazole

C17H16BrNO — CID 172609477

IUPAC5-bromo-2-(3-tert-butylphenyl)-1,3-benzoxazole
SMILESCC(C)(C)c1cccc(-c2nc3cc(Br)ccc3o2)c1
InChIInChI=1S/C17H16BrNO/c1-17(2,3)12-6-4-5-11(9-12)16-19-14-10-13(18)7-8-15(14)20-16/h4-10H,1-3H3
InChIKeyMKKREWPAAQBTBS-UHFFFAOYSA-N
MW330.23 g/mol
LogP5.55
Rot. Bonds1

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

5-bromo-2-(3-tert-butylphenyl)-1,3-benzoxazole (PubChem CID 172609477) has the molecular formula C17H16BrNO and a molecular weight of 330.23 g/mol. Its IUPAC name is 5-bromo-2-(3-tert-butylphenyl)-1,3-benzoxazole.

Molecular Properties

Compound Name5-bromo-2-(3-tert-butylphenyl)-1,3-benzoxazole
PubChem CID172609477
Molecular FormulaC17H16BrNO
Molecular Weight330.23 g/mol
Exact Mass329.04
IUPAC Name5-bromo-2-(3-tert-butylphenyl)-1,3-benzoxazole
SMILESCC(C)(C)c1cccc(-c2nc3cc(Br)ccc3o2)c1
InChIInChI=1S/C17H16BrNO/c1-17(2,3)12-6-4-5-11(9-12)16-19-14-10-13(18)7-8-15(14)20-16/h4-10H,1-3H3
InChIKeyMKKREWPAAQBTBS-UHFFFAOYSA-N
XLogP5.55
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500330.23
LogP ≤ 55.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(3-tert-butylphenyl)-1,3-benzoxazole?
The IUPAC name of 5-bromo-2-(3-tert-butylphenyl)-1,3-benzoxazole (CID 172609477) is 5-bromo-2-(3-tert-butylphenyl)-1,3-benzoxazole.
What is the SMILES notation for 5-bromo-2-(3-tert-butylphenyl)-1,3-benzoxazole?
The canonical SMILES for 5-bromo-2-(3-tert-butylphenyl)-1,3-benzoxazole is CC(C)(C)c1cccc(-c2nc3cc(Br)ccc3o2)c1.
What is the InChIKey of 5-bromo-2-(3-tert-butylphenyl)-1,3-benzoxazole?
The InChIKey is MKKREWPAAQBTBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrNO/c1-17(2,3)12-6-4-5-11(9-12)16-19-14-10-13(18)7-8-15(14)20-16/h4-10H,1-3H3.
What are the key properties of 5-bromo-2-(3-tert-butylphenyl)-1,3-benzoxazole?
5-bromo-2-(3-tert-butylphenyl)-1,3-benzoxazole has a molecular weight of 330.23 g/mol, XLogP of 5.55, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(3-tert-butylphenyl)-1,3-benzoxazole is sourced from PubChem (CID 172609477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).