2-[(E)-2-[(1Z)-buta-1,3-dienoxy]ethenyl]-4,5-diphenyl-1,3-oxazole

C21H17NO2 — CID 135258757

IUPAC2-[(E)-2-[(1Z)-buta-1,3-dienoxy]ethenyl]-4,5-diphenyl-1,3-oxazole
SMILESC=C/C=C\O/C=C/c1nc(-c2ccccc2)c(-c2ccccc2)o1
InChIInChI=1S/C21H17NO2/c1-2-3-15-23-16-14-19-22-20(17-10-6-4-7-11-17)21(24-19)18-12-8-5-9-13-18/h2-16H,1H2/b15-3-,16-14+
InChIKeyOWXGRRZMCFWIIB-CZLDVJOXSA-N
MW315.37 g/mol
LogP5.70
Rot. Bonds6

About 2-[(E)-2-[(1Z)-buta-1,3-dienoxy]ethenyl]-4,5-diphenyl-1,3-oxazole

2-[(E)-2-[(1Z)-buta-1,3-dienoxy]ethenyl]-4,5-diphenyl-1,3-oxazole (PubChem CID 135258757) has the molecular formula C21H17NO2 and a molecular weight of 315.37 g/mol. Its IUPAC name is 2-[(E)-2-[(1Z)-buta-1,3-dienoxy]ethenyl]-4,5-diphenyl-1,3-oxazole.

Molecular Properties

Compound Name2-[(E)-2-[(1Z)-buta-1,3-dienoxy]ethenyl]-4,5-diphenyl-1,3-oxazole
PubChem CID135258757
Molecular FormulaC21H17NO2
Molecular Weight315.37 g/mol
Exact Mass315.13
IUPAC Name2-[(E)-2-[(1Z)-buta-1,3-dienoxy]ethenyl]-4,5-diphenyl-1,3-oxazole
SMILESC=C/C=C\O/C=C/c1nc(-c2ccccc2)c(-c2ccccc2)o1
InChIInChI=1S/C21H17NO2/c1-2-3-15-23-16-14-19-22-20(17-10-6-4-7-11-17)21(24-19)18-12-8-5-9-13-18/h2-16H,1H2/b15-3-,16-14+
InChIKeyOWXGRRZMCFWIIB-CZLDVJOXSA-N
XLogP5.70
TPSA35.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500315.37
LogP ≤ 55.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-[(1Z)-buta-1,3-dienoxy]ethenyl]-4,5-diphenyl-1,3-oxazole?
The IUPAC name of 2-[(E)-2-[(1Z)-buta-1,3-dienoxy]ethenyl]-4,5-diphenyl-1,3-oxazole (CID 135258757) is 2-[(E)-2-[(1Z)-buta-1,3-dienoxy]ethenyl]-4,5-diphenyl-1,3-oxazole.
What is the SMILES notation for 2-[(E)-2-[(1Z)-buta-1,3-dienoxy]ethenyl]-4,5-diphenyl-1,3-oxazole?
The canonical SMILES for 2-[(E)-2-[(1Z)-buta-1,3-dienoxy]ethenyl]-4,5-diphenyl-1,3-oxazole is C=C/C=C\O/C=C/c1nc(-c2ccccc2)c(-c2ccccc2)o1.
What is the InChIKey of 2-[(E)-2-[(1Z)-buta-1,3-dienoxy]ethenyl]-4,5-diphenyl-1,3-oxazole?
The InChIKey is OWXGRRZMCFWIIB-CZLDVJOXSA-N. The full InChI is InChI=1S/C21H17NO2/c1-2-3-15-23-16-14-19-22-20(17-10-6-4-7-11-17)21(24-19)18-12-8-5-9-13-18/h2-16H,1H2/b15-3-,16-14+.
What are the key properties of 2-[(E)-2-[(1Z)-buta-1,3-dienoxy]ethenyl]-4,5-diphenyl-1,3-oxazole?
2-[(E)-2-[(1Z)-buta-1,3-dienoxy]ethenyl]-4,5-diphenyl-1,3-oxazole has a molecular weight of 315.37 g/mol, XLogP of 5.70, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-[(1Z)-buta-1,3-dienoxy]ethenyl]-4,5-diphenyl-1,3-oxazole is sourced from PubChem (CID 135258757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).