2-[4-[(E)-2-[4-(5,6-dihydro-1,3-benzoxazol-2-yl)phenyl]ethenyl]phenyl]-1,3-benzoxazole

C28H20N2O2 — CID 165125338

About 2-[4-[(E)-2-[4-(5,6-dihydro-1,3-benzoxazol-2-yl)phenyl]ethenyl]phenyl]-1,3-benzoxazole

2-[4-[(E)-2-[4-(5,6-dihydro-1,3-benzoxazol-2-yl)phenyl]ethenyl]phenyl]-1,3-benzoxazole (PubChem CID 165125338) has the molecular formula C28H20N2O2 and a molecular weight of 416.48 g/mol. Its IUPAC name is 2-[4-[(E)-2-[4-(5,6-dihydro-1,3-benzoxazol-2-yl)phenyl]ethenyl]phenyl]-1,3-benzoxazole.

Molecular Properties

• Compound Name: 2-[4-[(E)-2-[4-(5,6-dihydro-1,3-benzoxazol-2-yl)phenyl]ethenyl]phenyl]-1,3-benzoxazole
• PubChem CID: 165125338
• Molecular Formula: C28H20N2O2
• Molecular Weight: 416.48 g/mol
• Exact Mass: 416.15
• IUPAC Name: 2-[4-[(E)-2-[4-(5,6-dihydro-1,3-benzoxazol-2-yl)phenyl]ethenyl]phenyl]-1,3-benzoxazole
• SMILES: C1=c2nc(-c3ccc(/C=C/c4ccc(-c5nc6ccccc6o5)cc4)cc3)oc2=CCC1
• InChI: InChI=1S/C28H20N2O2/c1-3-7-25-23(5-1)29-27(31-25)21-15-11-19(12-16-21)9-10-20-13-17-22(18-14-20)28-30-24-6-2-4-8-26(24)32-28/h1,3,5-18H,2,4H2/b10-9+
• InChIKey: AGRBVUNATZFOJZ-MDZDMXLPSA-N
• XLogP: 5.68
• TPSA: 52.06 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	416.48
LogP ≤ 5	5.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(E)-2-[4-(5,6-dihydro-1,3-benzoxazol-2-yl)phenyl]ethenyl]phenyl]-1,3-benzoxazole?

The IUPAC name of 2-[4-[(E)-2-[4-(5,6-dihydro-1,3-benzoxazol-2-yl)phenyl]ethenyl]phenyl]-1,3-benzoxazole (CID 165125338) is 2-[4-[(E)-2-[4-(5,6-dihydro-1,3-benzoxazol-2-yl)phenyl]ethenyl]phenyl]-1,3-benzoxazole.

What is the SMILES notation for 2-[4-[(E)-2-[4-(5,6-dihydro-1,3-benzoxazol-2-yl)phenyl]ethenyl]phenyl]-1,3-benzoxazole?

The canonical SMILES for 2-[4-[(E)-2-[4-(5,6-dihydro-1,3-benzoxazol-2-yl)phenyl]ethenyl]phenyl]-1,3-benzoxazole is C1=c2nc(-c3ccc(/C=C/c4ccc(-c5nc6ccccc6o5)cc4)cc3)oc2=CCC1.

What is the InChIKey of 2-[4-[(E)-2-[4-(5,6-dihydro-1,3-benzoxazol-2-yl)phenyl]ethenyl]phenyl]-1,3-benzoxazole?

The InChIKey is AGRBVUNATZFOJZ-MDZDMXLPSA-N. The full InChI is InChI=1S/C28H20N2O2/c1-3-7-25-23(5-1)29-27(31-25)21-15-11-19(12-16-21)9-10-20-13-17-22(18-14-20)28-30-24-6-2-4-8-26(24)32-28/h1,3,5-18H,2,4H2/b10-9+.

What are the key properties of 2-[4-[(E)-2-[4-(5,6-dihydro-1,3-benzoxazol-2-yl)phenyl]ethenyl]phenyl]-1,3-benzoxazole?

2-[4-[(E)-2-[4-(5,6-dihydro-1,3-benzoxazol-2-yl)phenyl]ethenyl]phenyl]-1,3-benzoxazole has a molecular weight of 416.48 g/mol, XLogP of 5.68, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(E)-2-[4-(5,6-dihydro-1,3-benzoxazol-2-yl)phenyl]ethenyl]phenyl]-1,3-benzoxazole is sourced from PubChem (CID 165125338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).