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

C46H28N4O4S — CID 165081330

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

2-[4-[(E)-2-[4-(1,3-benzoxazol-2-yl)phenyl]ethenyl]phenyl]-1,3-benzoxazole;2-[5-(1,3-benzoxazol-2-yl)thiophen-2-yl]-1,3-benzoxazole (PubChem CID 165081330) has the molecular formula C46H28N4O4S and a molecular weight of 732.82 g/mol. Its IUPAC name is 2-[4-[(E)-2-[4-(1,3-benzoxazol-2-yl)phenyl]ethenyl]phenyl]-1,3-benzoxazole;2-[5-(1,3-benzoxazol-2-yl)thiophen-2-yl]-1,3-benzoxazole.

Molecular Properties

• Compound Name: 2-[4-[(E)-2-[4-(1,3-benzoxazol-2-yl)phenyl]ethenyl]phenyl]-1,3-benzoxazole;2-[5-(1,3-benzoxazol-2-yl)thiophen-2-yl]-1,3-benzoxazole
• PubChem CID: 165081330
• Molecular Formula: C46H28N4O4S
• Molecular Weight: 732.82 g/mol
• Exact Mass: 732.18
• IUPAC Name: 2-[4-[(E)-2-[4-(1,3-benzoxazol-2-yl)phenyl]ethenyl]phenyl]-1,3-benzoxazole;2-[5-(1,3-benzoxazol-2-yl)thiophen-2-yl]-1,3-benzoxazole
• SMILES: C(=C/c1ccc(-c2nc3ccccc3o2)cc1)\c1ccc(-c2nc3ccccc3o2)cc1.c1ccc2oc(-c3ccc(-c4nc5ccccc5o4)s3)nc2c1
• InChI: InChI=1S/C28H18N2O2.C18H10N2O2S/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;1-3-7-13-11(5-1)19-17(21-13)15-9-10-16(23-15)18-20-12-6-2-4-8-14(12)22-18/h1-18H;1-10H/b10-9+
• InChIKey: VEEWYTIPSAAUCQ-RRABGKBLSA-N
• XLogP: 12.84
• TPSA: 104.12 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	732.82
LogP ≤ 5	12.84
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

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-(1,3-benzoxazol-2-yl)phenyl]ethenyl]phenyl]-1,3-benzoxazole;2-[5-(1,3-benzoxazol-2-yl)thiophen-2-yl]-1,3-benzoxazole?

The IUPAC name of 2-[4-[(E)-2-[4-(1,3-benzoxazol-2-yl)phenyl]ethenyl]phenyl]-1,3-benzoxazole;2-[5-(1,3-benzoxazol-2-yl)thiophen-2-yl]-1,3-benzoxazole (CID 165081330) is 2-[4-[(E)-2-[4-(1,3-benzoxazol-2-yl)phenyl]ethenyl]phenyl]-1,3-benzoxazole;2-[5-(1,3-benzoxazol-2-yl)thiophen-2-yl]-1,3-benzoxazole.

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

The canonical SMILES for 2-[4-[(E)-2-[4-(1,3-benzoxazol-2-yl)phenyl]ethenyl]phenyl]-1,3-benzoxazole;2-[5-(1,3-benzoxazol-2-yl)thiophen-2-yl]-1,3-benzoxazole is C(=C/c1ccc(-c2nc3ccccc3o2)cc1)\c1ccc(-c2nc3ccccc3o2)cc1.c1ccc2oc(-c3ccc(-c4nc5ccccc5o4)s3)nc2c1.

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

The InChIKey is VEEWYTIPSAAUCQ-RRABGKBLSA-N. The full InChI is InChI=1S/C28H18N2O2.C18H10N2O2S/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;1-3-7-13-11(5-1)19-17(21-13)15-9-10-16(23-15)18-20-12-6-2-4-8-14(12)22-18/h1-18H;1-10H/b10-9+;.

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

2-[4-[(E)-2-[4-(1,3-benzoxazol-2-yl)phenyl]ethenyl]phenyl]-1,3-benzoxazole;2-[5-(1,3-benzoxazol-2-yl)thiophen-2-yl]-1,3-benzoxazole has a molecular weight of 732.82 g/mol, XLogP of 12.84, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(E)-2-[4-(1,3-benzoxazol-2-yl)phenyl]ethenyl]phenyl]-1,3-benzoxazole;2-[5-(1,3-benzoxazol-2-yl)thiophen-2-yl]-1,3-benzoxazole is sourced from PubChem (CID 165081330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).