5,7-ditert-butyl-2-pyridin-3-yl-1,3-benzoxazole

C20H24N2O — CID 1222503

IUPAC5,7-ditert-butyl-2-pyridin-3-yl-1,3-benzoxazole
SMILESCC(C)(C)c1cc(C(C)(C)C)c2oc(-c3cccnc3)nc2c1
InChIInChI=1S/C20H24N2O/c1-19(2,3)14-10-15(20(4,5)6)17-16(11-14)22-18(23-17)13-8-7-9-21-12-13/h7-12H,1-6H3
InChIKeyDGCDAPCHBMZLKG-UHFFFAOYSA-N
MW308.43 g/mol
LogP5.48
Rot. Bonds1

About 5,7-ditert-butyl-2-pyridin-3-yl-1,3-benzoxazole

5,7-ditert-butyl-2-pyridin-3-yl-1,3-benzoxazole (PubChem CID 1222503) has the molecular formula C20H24N2O and a molecular weight of 308.43 g/mol. Its IUPAC name is 5,7-ditert-butyl-2-pyridin-3-yl-1,3-benzoxazole.

Molecular Properties

Compound Name5,7-ditert-butyl-2-pyridin-3-yl-1,3-benzoxazole
PubChem CID1222503
Molecular FormulaC20H24N2O
Molecular Weight308.43 g/mol
Exact Mass308.19
IUPAC Name5,7-ditert-butyl-2-pyridin-3-yl-1,3-benzoxazole
SMILESCC(C)(C)c1cc(C(C)(C)C)c2oc(-c3cccnc3)nc2c1
InChIInChI=1S/C20H24N2O/c1-19(2,3)14-10-15(20(4,5)6)17-16(11-14)22-18(23-17)13-8-7-9-21-12-13/h7-12H,1-6H3
InChIKeyDGCDAPCHBMZLKG-UHFFFAOYSA-N
XLogP5.48
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500308.43
LogP ≤ 55.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5,7-ditert-butyl-2-pyridin-3-yl-1,3-benzoxazole?
The IUPAC name of 5,7-ditert-butyl-2-pyridin-3-yl-1,3-benzoxazole (CID 1222503) is 5,7-ditert-butyl-2-pyridin-3-yl-1,3-benzoxazole.
What is the SMILES notation for 5,7-ditert-butyl-2-pyridin-3-yl-1,3-benzoxazole?
The canonical SMILES for 5,7-ditert-butyl-2-pyridin-3-yl-1,3-benzoxazole is CC(C)(C)c1cc(C(C)(C)C)c2oc(-c3cccnc3)nc2c1.
What is the InChIKey of 5,7-ditert-butyl-2-pyridin-3-yl-1,3-benzoxazole?
The InChIKey is DGCDAPCHBMZLKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O/c1-19(2,3)14-10-15(20(4,5)6)17-16(11-14)22-18(23-17)13-8-7-9-21-12-13/h7-12H,1-6H3.
What are the key properties of 5,7-ditert-butyl-2-pyridin-3-yl-1,3-benzoxazole?
5,7-ditert-butyl-2-pyridin-3-yl-1,3-benzoxazole has a molecular weight of 308.43 g/mol, XLogP of 5.48, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-ditert-butyl-2-pyridin-3-yl-1,3-benzoxazole is sourced from PubChem (CID 1222503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).