2-[4-[(E)-2-[4-(1,4,7,10-tetraoxa-13-azacyclopentadec-13-yl)phenyl]ethenyl]phenyl]-1,3-benzoxazole

C31H34N2O5 — CID 102380777

About 2-[4-[(E)-2-[4-(1,4,7,10-tetraoxa-13-azacyclopentadec-13-yl)phenyl]ethenyl]phenyl]-1,3-benzoxazole

2-[4-[(E)-2-[4-(1,4,7,10-tetraoxa-13-azacyclopentadec-13-yl)phenyl]ethenyl]phenyl]-1,3-benzoxazole (PubChem CID 102380777) has the molecular formula C31H34N2O5 and a molecular weight of 514.62 g/mol. Its IUPAC name is 2-[4-[(E)-2-[4-(1,4,7,10-tetraoxa-13-azacyclopentadec-13-yl)phenyl]ethenyl]phenyl]-1,3-benzoxazole.

Molecular Properties

• Compound Name: 2-[4-[(E)-2-[4-(1,4,7,10-tetraoxa-13-azacyclopentadec-13-yl)phenyl]ethenyl]phenyl]-1,3-benzoxazole
• PubChem CID: 102380777
• Molecular Formula: C31H34N2O5
• Molecular Weight: 514.62 g/mol
• Exact Mass: 514.25
• IUPAC Name: 2-[4-[(E)-2-[4-(1,4,7,10-tetraoxa-13-azacyclopentadec-13-yl)phenyl]ethenyl]phenyl]-1,3-benzoxazole
• SMILES: C(=C/c1ccc(N2CCOCCOCCOCCOCC2)cc1)\c1ccc(-c2nc3ccccc3o2)cc1
• InChI: InChI=1S/C31H34N2O5/c1-2-4-30-29(3-1)32-31(38-30)27-11-7-25(8-12-27)5-6-26-9-13-28(14-10-26)33-15-17-34-19-21-36-23-24-37-22-20-35-18-16-33/h1-14H,15-24H2/b6-5+
• InChIKey: SGZFIBXIDFNCID-AATRIKPKSA-N
• XLogP: 5.55
• TPSA: 66.19 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.62
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(E)-2-[4-(1,4,7,10-tetraoxa-13-azacyclopentadec-13-yl)phenyl]ethenyl]phenyl]-1,3-benzoxazole?

The IUPAC name of 2-[4-[(E)-2-[4-(1,4,7,10-tetraoxa-13-azacyclopentadec-13-yl)phenyl]ethenyl]phenyl]-1,3-benzoxazole (CID 102380777) is 2-[4-[(E)-2-[4-(1,4,7,10-tetraoxa-13-azacyclopentadec-13-yl)phenyl]ethenyl]phenyl]-1,3-benzoxazole.

What is the SMILES notation for 2-[4-[(E)-2-[4-(1,4,7,10-tetraoxa-13-azacyclopentadec-13-yl)phenyl]ethenyl]phenyl]-1,3-benzoxazole?

The canonical SMILES for 2-[4-[(E)-2-[4-(1,4,7,10-tetraoxa-13-azacyclopentadec-13-yl)phenyl]ethenyl]phenyl]-1,3-benzoxazole is C(=C/c1ccc(N2CCOCCOCCOCCOCC2)cc1)\c1ccc(-c2nc3ccccc3o2)cc1.

What is the InChIKey of 2-[4-[(E)-2-[4-(1,4,7,10-tetraoxa-13-azacyclopentadec-13-yl)phenyl]ethenyl]phenyl]-1,3-benzoxazole?

The InChIKey is SGZFIBXIDFNCID-AATRIKPKSA-N. The full InChI is InChI=1S/C31H34N2O5/c1-2-4-30-29(3-1)32-31(38-30)27-11-7-25(8-12-27)5-6-26-9-13-28(14-10-26)33-15-17-34-19-21-36-23-24-37-22-20-35-18-16-33/h1-14H,15-24H2/b6-5+.

What are the key properties of 2-[4-[(E)-2-[4-(1,4,7,10-tetraoxa-13-azacyclopentadec-13-yl)phenyl]ethenyl]phenyl]-1,3-benzoxazole?

2-[4-[(E)-2-[4-(1,4,7,10-tetraoxa-13-azacyclopentadec-13-yl)phenyl]ethenyl]phenyl]-1,3-benzoxazole has a molecular weight of 514.62 g/mol, XLogP of 5.55, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(E)-2-[4-(1,4,7,10-tetraoxa-13-azacyclopentadec-13-yl)phenyl]ethenyl]phenyl]-1,3-benzoxazole is sourced from PubChem (CID 102380777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).