2-[(1E,3E)-4-pyridin-4-ylbuta-1,3-dienyl]-1,3-benzoxazole

C16H12N2O — CID 155553595

IUPAC2-[(1E,3E)-4-pyridin-4-ylbuta-1,3-dienyl]-1,3-benzoxazole
SMILESC(/C=C/c1nc2ccccc2o1)=C\c1ccncc1
InChIInChI=1S/C16H12N2O/c1(5-13-9-11-17-12-10-13)4-8-16-18-14-6-2-3-7-15(14)19-16/h1-12H/b5-1+,8-4+
InChIKeyXLDJHPSARLDCOY-LZSLGQGWSA-N
MW248.29 g/mol
LogP3.95
Rot. Bonds3

About 2-[(1E,3E)-4-pyridin-4-ylbuta-1,3-dienyl]-1,3-benzoxazole

2-[(1E,3E)-4-pyridin-4-ylbuta-1,3-dienyl]-1,3-benzoxazole (PubChem CID 155553595) has the molecular formula C16H12N2O and a molecular weight of 248.29 g/mol. Its IUPAC name is 2-[(1E,3E)-4-pyridin-4-ylbuta-1,3-dienyl]-1,3-benzoxazole.

Molecular Properties

Compound Name2-[(1E,3E)-4-pyridin-4-ylbuta-1,3-dienyl]-1,3-benzoxazole
PubChem CID155553595
Molecular FormulaC16H12N2O
Molecular Weight248.29 g/mol
Exact Mass248.09
IUPAC Name2-[(1E,3E)-4-pyridin-4-ylbuta-1,3-dienyl]-1,3-benzoxazole
SMILESC(/C=C/c1nc2ccccc2o1)=C\c1ccncc1
InChIInChI=1S/C16H12N2O/c1(5-13-9-11-17-12-10-13)4-8-16-18-14-6-2-3-7-15(14)19-16/h1-12H/b5-1+,8-4+
InChIKeyXLDJHPSARLDCOY-LZSLGQGWSA-N
XLogP3.95
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.29
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(1E,3E)-4-pyridin-4-ylbuta-1,3-dienyl]-1,3-benzoxazole?
The IUPAC name of 2-[(1E,3E)-4-pyridin-4-ylbuta-1,3-dienyl]-1,3-benzoxazole (CID 155553595) is 2-[(1E,3E)-4-pyridin-4-ylbuta-1,3-dienyl]-1,3-benzoxazole.
What is the SMILES notation for 2-[(1E,3E)-4-pyridin-4-ylbuta-1,3-dienyl]-1,3-benzoxazole?
The canonical SMILES for 2-[(1E,3E)-4-pyridin-4-ylbuta-1,3-dienyl]-1,3-benzoxazole is C(/C=C/c1nc2ccccc2o1)=C\c1ccncc1.
What is the InChIKey of 2-[(1E,3E)-4-pyridin-4-ylbuta-1,3-dienyl]-1,3-benzoxazole?
The InChIKey is XLDJHPSARLDCOY-LZSLGQGWSA-N. The full InChI is InChI=1S/C16H12N2O/c1(5-13-9-11-17-12-10-13)4-8-16-18-14-6-2-3-7-15(14)19-16/h1-12H/b5-1+,8-4+.
What are the key properties of 2-[(1E,3E)-4-pyridin-4-ylbuta-1,3-dienyl]-1,3-benzoxazole?
2-[(1E,3E)-4-pyridin-4-ylbuta-1,3-dienyl]-1,3-benzoxazole has a molecular weight of 248.29 g/mol, XLogP of 3.95, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1E,3E)-4-pyridin-4-ylbuta-1,3-dienyl]-1,3-benzoxazole is sourced from PubChem (CID 155553595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).