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

C17H14N2O — CID 155530957

IUPAC5-methyl-2-[(1E,3E)-4-pyridin-4-ylbuta-1,3-dienyl]-1,3-benzoxazole
SMILESCc1ccc2oc(/C=C/C=C/c3ccncc3)nc2c1
InChIInChI=1S/C17H14N2O/c1-13-6-7-16-15(12-13)19-17(20-16)5-3-2-4-14-8-10-18-11-9-14/h2-12H,1H3/b4-2+,5-3+
InChIKeyOGJMUAMXSPQQDP-ZUVMSYQZSA-N
MW262.31 g/mol
LogP4.26
Rot. Bonds3

About 5-methyl-2-[(1E,3E)-4-pyridin-4-ylbuta-1,3-dienyl]-1,3-benzoxazole

5-methyl-2-[(1E,3E)-4-pyridin-4-ylbuta-1,3-dienyl]-1,3-benzoxazole (PubChem CID 155530957) has the molecular formula C17H14N2O and a molecular weight of 262.31 g/mol. Its IUPAC name is 5-methyl-2-[(1E,3E)-4-pyridin-4-ylbuta-1,3-dienyl]-1,3-benzoxazole.

Molecular Properties

Compound Name5-methyl-2-[(1E,3E)-4-pyridin-4-ylbuta-1,3-dienyl]-1,3-benzoxazole
PubChem CID155530957
Molecular FormulaC17H14N2O
Molecular Weight262.31 g/mol
Exact Mass262.11
IUPAC Name5-methyl-2-[(1E,3E)-4-pyridin-4-ylbuta-1,3-dienyl]-1,3-benzoxazole
SMILESCc1ccc2oc(/C=C/C=C/c3ccncc3)nc2c1
InChIInChI=1S/C17H14N2O/c1-13-6-7-16-15(12-13)19-17(20-16)5-3-2-4-14-8-10-18-11-9-14/h2-12H,1H3/b4-2+,5-3+
InChIKeyOGJMUAMXSPQQDP-ZUVMSYQZSA-N
XLogP4.26
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 54.26
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 5-methyl-2-[(1E,3E)-4-pyridin-4-ylbuta-1,3-dienyl]-1,3-benzoxazole?
The IUPAC name of 5-methyl-2-[(1E,3E)-4-pyridin-4-ylbuta-1,3-dienyl]-1,3-benzoxazole (CID 155530957) is 5-methyl-2-[(1E,3E)-4-pyridin-4-ylbuta-1,3-dienyl]-1,3-benzoxazole.
What is the SMILES notation for 5-methyl-2-[(1E,3E)-4-pyridin-4-ylbuta-1,3-dienyl]-1,3-benzoxazole?
The canonical SMILES for 5-methyl-2-[(1E,3E)-4-pyridin-4-ylbuta-1,3-dienyl]-1,3-benzoxazole is Cc1ccc2oc(/C=C/C=C/c3ccncc3)nc2c1.
What is the InChIKey of 5-methyl-2-[(1E,3E)-4-pyridin-4-ylbuta-1,3-dienyl]-1,3-benzoxazole?
The InChIKey is OGJMUAMXSPQQDP-ZUVMSYQZSA-N. The full InChI is InChI=1S/C17H14N2O/c1-13-6-7-16-15(12-13)19-17(20-16)5-3-2-4-14-8-10-18-11-9-14/h2-12H,1H3/b4-2+,5-3+.
What are the key properties of 5-methyl-2-[(1E,3E)-4-pyridin-4-ylbuta-1,3-dienyl]-1,3-benzoxazole?
5-methyl-2-[(1E,3E)-4-pyridin-4-ylbuta-1,3-dienyl]-1,3-benzoxazole has a molecular weight of 262.31 g/mol, XLogP of 4.26, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-[(1E,3E)-4-pyridin-4-ylbuta-1,3-dienyl]-1,3-benzoxazole is sourced from PubChem (CID 155530957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).