2-(trideuteriomethyl)-5-[2-(trideuteriomethyl)-5-[5-(trideuteriomethyl)-2-pyridinyl]phenyl]-1,3-benzoxazole

C21H18N2O — CID 156665243

IUPAC2-(trideuteriomethyl)-5-[2-(trideuteriomethyl)-5-[5-(trideuteriomethyl)-2-pyridinyl]phenyl]-1,3-benzoxazole
SMILES[2H]C([2H])([2H])c1ccc(-c2ccc(C([2H])([2H])[2H])c(-c3ccc4oc(C([2H])([2H])[2H])nc4c3)c2)nc1
InChIInChI=1S/C21H18N2O/c1-13-4-8-19(22-12-13)17-6-5-14(2)18(10-17)16-7-9-21-20(11-16)23-15(3)24-21/h4-12H,1-3H3/i1D3,2D3,3D3
InChIKeyOOSSSFXQDFOYHD-GQALSZNTSA-N
MW323.44 g/mol
LogP5.48
Rot. Bonds5

About 2-(trideuteriomethyl)-5-[2-(trideuteriomethyl)-5-[5-(trideuteriomethyl)-2-pyridinyl]phenyl]-1,3-benzoxazole

2-(trideuteriomethyl)-5-[2-(trideuteriomethyl)-5-[5-(trideuteriomethyl)-2-pyridinyl]phenyl]-1,3-benzoxazole (PubChem CID 156665243) has the molecular formula C21H18N2O and a molecular weight of 323.44 g/mol. Its IUPAC name is 2-(trideuteriomethyl)-5-[2-(trideuteriomethyl)-5-[5-(trideuteriomethyl)-2-pyridinyl]phenyl]-1,3-benzoxazole.

Molecular Properties

Compound Name2-(trideuteriomethyl)-5-[2-(trideuteriomethyl)-5-[5-(trideuteriomethyl)-2-pyridinyl]phenyl]-1,3-benzoxazole
PubChem CID156665243
Molecular FormulaC21H18N2O
Molecular Weight323.44 g/mol
Exact Mass323.20
IUPAC Name2-(trideuteriomethyl)-5-[2-(trideuteriomethyl)-5-[5-(trideuteriomethyl)-2-pyridinyl]phenyl]-1,3-benzoxazole
SMILES[2H]C([2H])([2H])c1ccc(-c2ccc(C([2H])([2H])[2H])c(-c3ccc4oc(C([2H])([2H])[2H])nc4c3)c2)nc1
InChIInChI=1S/C21H18N2O/c1-13-4-8-19(22-12-13)17-6-5-14(2)18(10-17)16-7-9-21-20(11-16)23-15(3)24-21/h4-12H,1-3H3/i1D3,2D3,3D3
InChIKeyOOSSSFXQDFOYHD-GQALSZNTSA-N
XLogP5.48
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500323.44
LogP ≤ 55.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(trideuteriomethyl)-5-[2-(trideuteriomethyl)-5-[5-(trideuteriomethyl)-2-pyridinyl]phenyl]-1,3-benzoxazole?
The IUPAC name of 2-(trideuteriomethyl)-5-[2-(trideuteriomethyl)-5-[5-(trideuteriomethyl)-2-pyridinyl]phenyl]-1,3-benzoxazole (CID 156665243) is 2-(trideuteriomethyl)-5-[2-(trideuteriomethyl)-5-[5-(trideuteriomethyl)-2-pyridinyl]phenyl]-1,3-benzoxazole.
What is the SMILES notation for 2-(trideuteriomethyl)-5-[2-(trideuteriomethyl)-5-[5-(trideuteriomethyl)-2-pyridinyl]phenyl]-1,3-benzoxazole?
The canonical SMILES for 2-(trideuteriomethyl)-5-[2-(trideuteriomethyl)-5-[5-(trideuteriomethyl)-2-pyridinyl]phenyl]-1,3-benzoxazole is [2H]C([2H])([2H])c1ccc(-c2ccc(C([2H])([2H])[2H])c(-c3ccc4oc(C([2H])([2H])[2H])nc4c3)c2)nc1.
What is the InChIKey of 2-(trideuteriomethyl)-5-[2-(trideuteriomethyl)-5-[5-(trideuteriomethyl)-2-pyridinyl]phenyl]-1,3-benzoxazole?
The InChIKey is OOSSSFXQDFOYHD-GQALSZNTSA-N. The full InChI is InChI=1S/C21H18N2O/c1-13-4-8-19(22-12-13)17-6-5-14(2)18(10-17)16-7-9-21-20(11-16)23-15(3)24-21/h4-12H,1-3H3/i1D3,2D3,3D3.
What are the key properties of 2-(trideuteriomethyl)-5-[2-(trideuteriomethyl)-5-[5-(trideuteriomethyl)-2-pyridinyl]phenyl]-1,3-benzoxazole?
2-(trideuteriomethyl)-5-[2-(trideuteriomethyl)-5-[5-(trideuteriomethyl)-2-pyridinyl]phenyl]-1,3-benzoxazole has a molecular weight of 323.44 g/mol, XLogP of 5.48, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(trideuteriomethyl)-5-[2-(trideuteriomethyl)-5-[5-(trideuteriomethyl)-2-pyridinyl]phenyl]-1,3-benzoxazole is sourced from PubChem (CID 156665243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).