5-[2-(3-tert-butylphenyl)-1H-imidazol-5-yl]-1,3-benzoxazole

C20H19N3O — CID 122594511

IUPAC5-[2-(3-tert-butylphenyl)-1H-imidazol-5-yl]-1,3-benzoxazole
SMILESCC(C)(C)c1cccc(-c2ncc(-c3ccc4ocnc4c3)[nH]2)c1
InChIInChI=1S/C20H19N3O/c1-20(2,3)15-6-4-5-14(9-15)19-21-11-17(23-19)13-7-8-18-16(10-13)22-12-24-18/h4-12H,1-3H3,(H,21,23)
InChIKeyPJSQNLFVTKDBEX-UHFFFAOYSA-N
MW317.39 g/mol
LogP5.18
Rot. Bonds2

About 5-[2-(3-tert-butylphenyl)-1H-imidazol-5-yl]-1,3-benzoxazole

5-[2-(3-tert-butylphenyl)-1H-imidazol-5-yl]-1,3-benzoxazole (PubChem CID 122594511) has the molecular formula C20H19N3O and a molecular weight of 317.39 g/mol. Its IUPAC name is 5-[2-(3-tert-butylphenyl)-1H-imidazol-5-yl]-1,3-benzoxazole.

Molecular Properties

Compound Name5-[2-(3-tert-butylphenyl)-1H-imidazol-5-yl]-1,3-benzoxazole
PubChem CID122594511
Molecular FormulaC20H19N3O
Molecular Weight317.39 g/mol
Exact Mass317.15
IUPAC Name5-[2-(3-tert-butylphenyl)-1H-imidazol-5-yl]-1,3-benzoxazole
SMILESCC(C)(C)c1cccc(-c2ncc(-c3ccc4ocnc4c3)[nH]2)c1
InChIInChI=1S/C20H19N3O/c1-20(2,3)15-6-4-5-14(9-15)19-21-11-17(23-19)13-7-8-18-16(10-13)22-12-24-18/h4-12H,1-3H3,(H,21,23)
InChIKeyPJSQNLFVTKDBEX-UHFFFAOYSA-N
XLogP5.18
TPSA54.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500317.39
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(3-tert-butylphenyl)-1H-imidazol-5-yl]-1,3-benzoxazole?
The IUPAC name of 5-[2-(3-tert-butylphenyl)-1H-imidazol-5-yl]-1,3-benzoxazole (CID 122594511) is 5-[2-(3-tert-butylphenyl)-1H-imidazol-5-yl]-1,3-benzoxazole.
What is the SMILES notation for 5-[2-(3-tert-butylphenyl)-1H-imidazol-5-yl]-1,3-benzoxazole?
The canonical SMILES for 5-[2-(3-tert-butylphenyl)-1H-imidazol-5-yl]-1,3-benzoxazole is CC(C)(C)c1cccc(-c2ncc(-c3ccc4ocnc4c3)[nH]2)c1.
What is the InChIKey of 5-[2-(3-tert-butylphenyl)-1H-imidazol-5-yl]-1,3-benzoxazole?
The InChIKey is PJSQNLFVTKDBEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O/c1-20(2,3)15-6-4-5-14(9-15)19-21-11-17(23-19)13-7-8-18-16(10-13)22-12-24-18/h4-12H,1-3H3,(H,21,23).
What are the key properties of 5-[2-(3-tert-butylphenyl)-1H-imidazol-5-yl]-1,3-benzoxazole?
5-[2-(3-tert-butylphenyl)-1H-imidazol-5-yl]-1,3-benzoxazole has a molecular weight of 317.39 g/mol, XLogP of 5.18, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(3-tert-butylphenyl)-1H-imidazol-5-yl]-1,3-benzoxazole is sourced from PubChem (CID 122594511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).