2-[4-(1,3-benzoxazol-2-yl)-2-[2-[2,5-bis(1,3-benzoxazol-2-yl)phenyl]ethenyl]phenyl]-1,3-benzoxazole

C42H24N4O4 — CID 57176746

About 2-[4-(1,3-benzoxazol-2-yl)-2-[2-[2,5-bis(1,3-benzoxazol-2-yl)phenyl]ethenyl]phenyl]-1,3-benzoxazole

2-[4-(1,3-benzoxazol-2-yl)-2-[2-[2,5-bis(1,3-benzoxazol-2-yl)phenyl]ethenyl]phenyl]-1,3-benzoxazole (PubChem CID 57176746) has the molecular formula C42H24N4O4 and a molecular weight of 648.68 g/mol. Its IUPAC name is 2-[4-(1,3-benzoxazol-2-yl)-2-[2-[2,5-bis(1,3-benzoxazol-2-yl)phenyl]ethenyl]phenyl]-1,3-benzoxazole.

Molecular Properties

• Compound Name: 2-[4-(1,3-benzoxazol-2-yl)-2-[2-[2,5-bis(1,3-benzoxazol-2-yl)phenyl]ethenyl]phenyl]-1,3-benzoxazole
• PubChem CID: 57176746
• Molecular Formula: C42H24N4O4
• Molecular Weight: 648.68 g/mol
• Exact Mass: 648.18
• IUPAC Name: 2-[4-(1,3-benzoxazol-2-yl)-2-[2-[2,5-bis(1,3-benzoxazol-2-yl)phenyl]ethenyl]phenyl]-1,3-benzoxazole
• SMILES: C(=Cc1cc(-c2nc3ccccc3o2)ccc1-c1nc2ccccc2o1)c1cc(-c2nc3ccccc3o2)ccc1-c1nc2ccccc2o1
• InChI: InChI=1S/C42H24N4O4/c1-5-13-35-31(9-1)43-39(47-35)27-19-21-29(41-45-33-11-3-7-15-37(33)49-41)25(23-27)17-18-26-24-28(40-44-32-10-2-6-14-36(32)48-40)20-22-30(26)42-46-34-12-4-8-16-38(34)50-42/h1-24H
• InChIKey: GMFYCINXOOYOHL-UHFFFAOYSA-N
• XLogP: 11.09
• TPSA: 104.12 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	648.68
LogP ≤ 5	11.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1,3-benzoxazol-2-yl)-2-[2-[2,5-bis(1,3-benzoxazol-2-yl)phenyl]ethenyl]phenyl]-1,3-benzoxazole?

The IUPAC name of 2-[4-(1,3-benzoxazol-2-yl)-2-[2-[2,5-bis(1,3-benzoxazol-2-yl)phenyl]ethenyl]phenyl]-1,3-benzoxazole (CID 57176746) is 2-[4-(1,3-benzoxazol-2-yl)-2-[2-[2,5-bis(1,3-benzoxazol-2-yl)phenyl]ethenyl]phenyl]-1,3-benzoxazole.

What is the SMILES notation for 2-[4-(1,3-benzoxazol-2-yl)-2-[2-[2,5-bis(1,3-benzoxazol-2-yl)phenyl]ethenyl]phenyl]-1,3-benzoxazole?

The canonical SMILES for 2-[4-(1,3-benzoxazol-2-yl)-2-[2-[2,5-bis(1,3-benzoxazol-2-yl)phenyl]ethenyl]phenyl]-1,3-benzoxazole is C(=Cc1cc(-c2nc3ccccc3o2)ccc1-c1nc2ccccc2o1)c1cc(-c2nc3ccccc3o2)ccc1-c1nc2ccccc2o1.

What is the InChIKey of 2-[4-(1,3-benzoxazol-2-yl)-2-[2-[2,5-bis(1,3-benzoxazol-2-yl)phenyl]ethenyl]phenyl]-1,3-benzoxazole?

The InChIKey is GMFYCINXOOYOHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H24N4O4/c1-5-13-35-31(9-1)43-39(47-35)27-19-21-29(41-45-33-11-3-7-15-37(33)49-41)25(23-27)17-18-26-24-28(40-44-32-10-2-6-14-36(32)48-40)20-22-30(26)42-46-34-12-4-8-16-38(34)50-42/h1-24H.

What are the key properties of 2-[4-(1,3-benzoxazol-2-yl)-2-[2-[2,5-bis(1,3-benzoxazol-2-yl)phenyl]ethenyl]phenyl]-1,3-benzoxazole?

2-[4-(1,3-benzoxazol-2-yl)-2-[2-[2,5-bis(1,3-benzoxazol-2-yl)phenyl]ethenyl]phenyl]-1,3-benzoxazole has a molecular weight of 648.68 g/mol, XLogP of 11.09, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(1,3-benzoxazol-2-yl)-2-[2-[2,5-bis(1,3-benzoxazol-2-yl)phenyl]ethenyl]phenyl]-1,3-benzoxazole is sourced from PubChem (CID 57176746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).