5,7-ditert-butyl-2-phenyl-1,3-benzoxazole

C21H25NO — CID 14220920

IUPAC5,7-ditert-butyl-2-phenyl-1,3-benzoxazole
SMILESCC(C)(C)c1cc(C(C)(C)C)c2oc(-c3ccccc3)nc2c1
InChIInChI=1S/C21H25NO/c1-20(2,3)15-12-16(21(4,5)6)18-17(13-15)22-19(23-18)14-10-8-7-9-11-14/h7-13H,1-6H3
InChIKeyDFPYVAVDBULFBN-UHFFFAOYSA-N
MW307.44 g/mol
LogP6.09
Rot. Bonds1

About 5,7-ditert-butyl-2-phenyl-1,3-benzoxazole

5,7-ditert-butyl-2-phenyl-1,3-benzoxazole (PubChem CID 14220920) has the molecular formula C21H25NO and a molecular weight of 307.44 g/mol. Its IUPAC name is 5,7-ditert-butyl-2-phenyl-1,3-benzoxazole.

Molecular Properties

Compound Name5,7-ditert-butyl-2-phenyl-1,3-benzoxazole
PubChem CID14220920
Molecular FormulaC21H25NO
Molecular Weight307.44 g/mol
Exact Mass307.19
IUPAC Name5,7-ditert-butyl-2-phenyl-1,3-benzoxazole
SMILESCC(C)(C)c1cc(C(C)(C)C)c2oc(-c3ccccc3)nc2c1
InChIInChI=1S/C21H25NO/c1-20(2,3)15-12-16(21(4,5)6)18-17(13-15)22-19(23-18)14-10-8-7-9-11-14/h7-13H,1-6H3
InChIKeyDFPYVAVDBULFBN-UHFFFAOYSA-N
XLogP6.09
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500307.44
LogP ≤ 56.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5,7-ditert-butyl-2-phenyl-1,3-benzoxazole?
The IUPAC name of 5,7-ditert-butyl-2-phenyl-1,3-benzoxazole (CID 14220920) is 5,7-ditert-butyl-2-phenyl-1,3-benzoxazole.
What is the SMILES notation for 5,7-ditert-butyl-2-phenyl-1,3-benzoxazole?
The canonical SMILES for 5,7-ditert-butyl-2-phenyl-1,3-benzoxazole is CC(C)(C)c1cc(C(C)(C)C)c2oc(-c3ccccc3)nc2c1.
What is the InChIKey of 5,7-ditert-butyl-2-phenyl-1,3-benzoxazole?
The InChIKey is DFPYVAVDBULFBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO/c1-20(2,3)15-12-16(21(4,5)6)18-17(13-15)22-19(23-18)14-10-8-7-9-11-14/h7-13H,1-6H3.
What are the key properties of 5,7-ditert-butyl-2-phenyl-1,3-benzoxazole?
5,7-ditert-butyl-2-phenyl-1,3-benzoxazole has a molecular weight of 307.44 g/mol, XLogP of 6.09, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-ditert-butyl-2-phenyl-1,3-benzoxazole is sourced from PubChem (CID 14220920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).