[3-hydroxy-4-[[4-(6-octadecoxy-1,3-benzoxazol-2-yl)phenyl]iminomethyl]phenyl] 4-(6-cyclopenta-2,4-dien-1-ylhexoxy)benzoate

C56H70N2O6 — CID 136776929

About [3-hydroxy-4-[[4-(6-octadecoxy-1,3-benzoxazol-2-yl)phenyl]iminomethyl]phenyl] 4-(6-cyclopenta-2,4-dien-1-ylhexoxy)benzoate

[3-hydroxy-4-[[4-(6-octadecoxy-1,3-benzoxazol-2-yl)phenyl]iminomethyl]phenyl] 4-(6-cyclopenta-2,4-dien-1-ylhexoxy)benzoate (PubChem CID 136776929) has the molecular formula C56H70N2O6 and a molecular weight of 867.18 g/mol. Its IUPAC name is [3-hydroxy-4-[[4-(6-octadecoxy-1,3-benzoxazol-2-yl)phenyl]iminomethyl]phenyl] 4-(6-cyclopenta-2,4-dien-1-ylhexoxy)benzoate.

Molecular Properties

• Compound Name: [3-hydroxy-4-[[4-(6-octadecoxy-1,3-benzoxazol-2-yl)phenyl]iminomethyl]phenyl] 4-(6-cyclopenta-2,4-dien-1-ylhexoxy)benzoate
• PubChem CID: 136776929
• Molecular Formula: C56H70N2O6
• Molecular Weight: 867.18 g/mol
• Exact Mass: 866.52
• IUPAC Name: [3-hydroxy-4-[[4-(6-octadecoxy-1,3-benzoxazol-2-yl)phenyl]iminomethyl]phenyl] 4-(6-cyclopenta-2,4-dien-1-ylhexoxy)benzoate
• SMILES: CCCCCCCCCCCCCCCCCCOc1ccc2nc(-c3ccc(/N=C/c4ccc(OC(=O)c5ccc(OCCCCCCC6C=CC=C6)cc5)cc4O)cc3)oc2c1
• InChI: InChI=1S/C56H70N2O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17-22-40-62-50-37-38-52-54(42-50)64-55(58-52)45-27-32-48(33-28-45)57-43-47-31-36-51(41-53(47)59)63-56(60)46-29-34-49(35-30-46)61-39-23-18-16-19-24-44-25-20-21-26-44/h20-21,25-38,41-44,59H,2-19,22-24,39-40H2,1H3/b57-43+
• InChIKey: OZYOUTODRKQFRV-HJTIVPFVSA-N
• XLogP: 15.88
• TPSA: 103.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 31
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	867.18
LogP ≤ 5	15.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-hydroxy-4-[[4-(6-octadecoxy-1,3-benzoxazol-2-yl)phenyl]iminomethyl]phenyl] 4-(6-cyclopenta-2,4-dien-1-ylhexoxy)benzoate?

The IUPAC name of [3-hydroxy-4-[[4-(6-octadecoxy-1,3-benzoxazol-2-yl)phenyl]iminomethyl]phenyl] 4-(6-cyclopenta-2,4-dien-1-ylhexoxy)benzoate (CID 136776929) is [3-hydroxy-4-[[4-(6-octadecoxy-1,3-benzoxazol-2-yl)phenyl]iminomethyl]phenyl] 4-(6-cyclopenta-2,4-dien-1-ylhexoxy)benzoate.

What is the SMILES notation for [3-hydroxy-4-[[4-(6-octadecoxy-1,3-benzoxazol-2-yl)phenyl]iminomethyl]phenyl] 4-(6-cyclopenta-2,4-dien-1-ylhexoxy)benzoate?

The canonical SMILES for [3-hydroxy-4-[[4-(6-octadecoxy-1,3-benzoxazol-2-yl)phenyl]iminomethyl]phenyl] 4-(6-cyclopenta-2,4-dien-1-ylhexoxy)benzoate is CCCCCCCCCCCCCCCCCCOc1ccc2nc(-c3ccc(/N=C/c4ccc(OC(=O)c5ccc(OCCCCCCC6C=CC=C6)cc5)cc4O)cc3)oc2c1.

What is the InChIKey of [3-hydroxy-4-[[4-(6-octadecoxy-1,3-benzoxazol-2-yl)phenyl]iminomethyl]phenyl] 4-(6-cyclopenta-2,4-dien-1-ylhexoxy)benzoate?

The InChIKey is OZYOUTODRKQFRV-HJTIVPFVSA-N. The full InChI is InChI=1S/C56H70N2O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17-22-40-62-50-37-38-52-54(42-50)64-55(58-52)45-27-32-48(33-28-45)57-43-47-31-36-51(41-53(47)59)63-56(60)46-29-34-49(35-30-46)61-39-23-18-16-19-24-44-25-20-21-26-44/h20-21,25-38,41-44,59H,2-19,22-24,39-40H2,1H3/b57-43+.

What are the key properties of [3-hydroxy-4-[[4-(6-octadecoxy-1,3-benzoxazol-2-yl)phenyl]iminomethyl]phenyl] 4-(6-cyclopenta-2,4-dien-1-ylhexoxy)benzoate?

[3-hydroxy-4-[[4-(6-octadecoxy-1,3-benzoxazol-2-yl)phenyl]iminomethyl]phenyl] 4-(6-cyclopenta-2,4-dien-1-ylhexoxy)benzoate has a molecular weight of 867.18 g/mol, XLogP of 15.88, 31 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [3-hydroxy-4-[[4-(6-octadecoxy-1,3-benzoxazol-2-yl)phenyl]iminomethyl]phenyl] 4-(6-cyclopenta-2,4-dien-1-ylhexoxy)benzoate is sourced from PubChem (CID 136776929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).