2-[5-[3-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-5-pyridin-3-ylphenyl]-2-pyridin-3-ylphenyl]-1,3-benzoxazole

C36H27N3O — CID 159462054

About 2-[5-[3-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-5-pyridin-3-ylphenyl]-2-pyridin-3-ylphenyl]-1,3-benzoxazole

2-[5-[3-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-5-pyridin-3-ylphenyl]-2-pyridin-3-ylphenyl]-1,3-benzoxazole (PubChem CID 159462054) has the molecular formula C36H27N3O and a molecular weight of 517.63 g/mol. Its IUPAC name is 2-[5-[3-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-5-pyridin-3-ylphenyl]-2-pyridin-3-ylphenyl]-1,3-benzoxazole.

Molecular Properties

• Compound Name: 2-[5-[3-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-5-pyridin-3-ylphenyl]-2-pyridin-3-ylphenyl]-1,3-benzoxazole
• PubChem CID: 159462054
• Molecular Formula: C36H27N3O
• Molecular Weight: 517.63 g/mol
• Exact Mass: 517.22
• IUPAC Name: 2-[5-[3-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-5-pyridin-3-ylphenyl]-2-pyridin-3-ylphenyl]-1,3-benzoxazole
• SMILES: C=C/C=C\C(=C/C)c1cc(-c2cccnc2)cc(-c2ccc(-c3cccnc3)c(-c3nc4ccccc4o3)c2)c1
• InChI: InChI=1S/C36H27N3O/c1-3-5-10-25(4-2)29-19-30(21-31(20-29)27-11-8-17-37-23-27)26-15-16-32(28-12-9-18-38-24-28)33(22-26)36-39-34-13-6-7-14-35(34)40-36/h3-24H,1H2,2H3/b10-5-,25-4+
• InChIKey: LUSCLMPQUAUSMK-OPRVTKGRSA-N
• XLogP: 9.43
• TPSA: 51.81 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.63
LogP ≤ 5	9.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[5-[3-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-5-pyridin-3-ylphenyl]-2-pyridin-3-ylphenyl]-1,3-benzoxazole?

The IUPAC name of 2-[5-[3-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-5-pyridin-3-ylphenyl]-2-pyridin-3-ylphenyl]-1,3-benzoxazole (CID 159462054) is 2-[5-[3-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-5-pyridin-3-ylphenyl]-2-pyridin-3-ylphenyl]-1,3-benzoxazole.

What is the SMILES notation for 2-[5-[3-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-5-pyridin-3-ylphenyl]-2-pyridin-3-ylphenyl]-1,3-benzoxazole?

The canonical SMILES for 2-[5-[3-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-5-pyridin-3-ylphenyl]-2-pyridin-3-ylphenyl]-1,3-benzoxazole is C=C/C=C\C(=C/C)c1cc(-c2cccnc2)cc(-c2ccc(-c3cccnc3)c(-c3nc4ccccc4o3)c2)c1.

What is the InChIKey of 2-[5-[3-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-5-pyridin-3-ylphenyl]-2-pyridin-3-ylphenyl]-1,3-benzoxazole?

The InChIKey is LUSCLMPQUAUSMK-OPRVTKGRSA-N. The full InChI is InChI=1S/C36H27N3O/c1-3-5-10-25(4-2)29-19-30(21-31(20-29)27-11-8-17-37-23-27)26-15-16-32(28-12-9-18-38-24-28)33(22-26)36-39-34-13-6-7-14-35(34)40-36/h3-24H,1H2,2H3/b10-5-,25-4+.

What are the key properties of 2-[5-[3-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-5-pyridin-3-ylphenyl]-2-pyridin-3-ylphenyl]-1,3-benzoxazole?

2-[5-[3-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-5-pyridin-3-ylphenyl]-2-pyridin-3-ylphenyl]-1,3-benzoxazole has a molecular weight of 517.63 g/mol, XLogP of 9.43, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[3-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-5-pyridin-3-ylphenyl]-2-pyridin-3-ylphenyl]-1,3-benzoxazole is sourced from PubChem (CID 159462054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).