5-(4-nitrophenyl)-2-[(1Z,3E)-4-piperidin-1-ylbuta-1,3-dienyl]-1,3-oxazole

C18H19N3O3 — CID 10544038

IUPAC5-(4-nitrophenyl)-2-[(1Z,3E)-4-piperidin-1-ylbuta-1,3-dienyl]-1,3-oxazole
SMILESO=[N+]([O-])c1ccc(-c2cnc(/C=C\C=C\N3CCCCC3)o2)cc1
InChIInChI=1S/C18H19N3O3/c22-21(23)16-9-7-15(8-10-16)17-14-19-18(24-17)6-2-5-13-20-11-3-1-4-12-20/h2,5-10,13-14H,1,3-4,11-12H2/b6-2-,13-5+
InChIKeyLJFUMVILZUJMLK-HJQJQFSFSA-N
MW325.37 g/mol
LogP4.26
Rot. Bonds5

About 5-(4-nitrophenyl)-2-[(1Z,3E)-4-piperidin-1-ylbuta-1,3-dienyl]-1,3-oxazole

5-(4-nitrophenyl)-2-[(1Z,3E)-4-piperidin-1-ylbuta-1,3-dienyl]-1,3-oxazole (PubChem CID 10544038) has the molecular formula C18H19N3O3 and a molecular weight of 325.37 g/mol. Its IUPAC name is 5-(4-nitrophenyl)-2-[(1Z,3E)-4-piperidin-1-ylbuta-1,3-dienyl]-1,3-oxazole.

Molecular Properties

Compound Name5-(4-nitrophenyl)-2-[(1Z,3E)-4-piperidin-1-ylbuta-1,3-dienyl]-1,3-oxazole
PubChem CID10544038
Molecular FormulaC18H19N3O3
Molecular Weight325.37 g/mol
Exact Mass325.14
IUPAC Name5-(4-nitrophenyl)-2-[(1Z,3E)-4-piperidin-1-ylbuta-1,3-dienyl]-1,3-oxazole
SMILESO=[N+]([O-])c1ccc(-c2cnc(/C=C\C=C\N3CCCCC3)o2)cc1
InChIInChI=1S/C18H19N3O3/c22-21(23)16-9-7-15(8-10-16)17-14-19-18(24-17)6-2-5-13-20-11-3-1-4-12-20/h2,5-10,13-14H,1,3-4,11-12H2/b6-2-,13-5+
InChIKeyLJFUMVILZUJMLK-HJQJQFSFSA-N
XLogP4.26
TPSA72.41 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.37
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(4-nitrophenyl)-2-[(1Z,3E)-4-piperidin-1-ylbuta-1,3-dienyl]-1,3-oxazole?
The IUPAC name of 5-(4-nitrophenyl)-2-[(1Z,3E)-4-piperidin-1-ylbuta-1,3-dienyl]-1,3-oxazole (CID 10544038) is 5-(4-nitrophenyl)-2-[(1Z,3E)-4-piperidin-1-ylbuta-1,3-dienyl]-1,3-oxazole.
What is the SMILES notation for 5-(4-nitrophenyl)-2-[(1Z,3E)-4-piperidin-1-ylbuta-1,3-dienyl]-1,3-oxazole?
The canonical SMILES for 5-(4-nitrophenyl)-2-[(1Z,3E)-4-piperidin-1-ylbuta-1,3-dienyl]-1,3-oxazole is O=[N+]([O-])c1ccc(-c2cnc(/C=C\C=C\N3CCCCC3)o2)cc1.
What is the InChIKey of 5-(4-nitrophenyl)-2-[(1Z,3E)-4-piperidin-1-ylbuta-1,3-dienyl]-1,3-oxazole?
The InChIKey is LJFUMVILZUJMLK-HJQJQFSFSA-N. The full InChI is InChI=1S/C18H19N3O3/c22-21(23)16-9-7-15(8-10-16)17-14-19-18(24-17)6-2-5-13-20-11-3-1-4-12-20/h2,5-10,13-14H,1,3-4,11-12H2/b6-2-,13-5+.
What are the key properties of 5-(4-nitrophenyl)-2-[(1Z,3E)-4-piperidin-1-ylbuta-1,3-dienyl]-1,3-oxazole?
5-(4-nitrophenyl)-2-[(1Z,3E)-4-piperidin-1-ylbuta-1,3-dienyl]-1,3-oxazole has a molecular weight of 325.37 g/mol, XLogP of 4.26, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-nitrophenyl)-2-[(1Z,3E)-4-piperidin-1-ylbuta-1,3-dienyl]-1,3-oxazole is sourced from PubChem (CID 10544038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).