ethyl (8E)-8-[[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methoxyimino]-8-phenyloctanoate

C34H38N2O5 — CID 11092886

About ethyl (8E)-8-[[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methoxyimino]-8-phenyloctanoate

ethyl (8E)-8-[[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methoxyimino]-8-phenyloctanoate (PubChem CID 11092886) has the molecular formula C34H38N2O5 and a molecular weight of 554.69 g/mol. Its IUPAC name is ethyl (8E)-8-[[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methoxyimino]-8-phenyloctanoate.

Molecular Properties

• Compound Name: ethyl (8E)-8-[[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methoxyimino]-8-phenyloctanoate
• PubChem CID: 11092886
• Molecular Formula: C34H38N2O5
• Molecular Weight: 554.69 g/mol
• Exact Mass: 554.28
• IUPAC Name: ethyl (8E)-8-[[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methoxyimino]-8-phenyloctanoate
• SMILES: CCOC(=O)CCCCCC/C(=N\OCc1ccc(OCc2nc(-c3ccccc3)oc2C)cc1)c1ccccc1
• InChI: InChI=1S/C34H38N2O5/c1-3-38-33(37)19-13-5-4-12-18-31(28-14-8-6-9-15-28)36-40-24-27-20-22-30(23-21-27)39-25-32-26(2)41-34(35-32)29-16-10-7-11-17-29/h6-11,14-17,20-23H,3-5,12-13,18-19,24-25H2,1-2H3/b36-31+
• InChIKey: NWHWYDKKZPKFLX-XKMRCYARSA-N
• XLogP: 8.05
• TPSA: 83.15 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.69
LogP ≤ 5	8.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl (8E)-8-[[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methoxyimino]-8-phenyloctanoate?

The IUPAC name of ethyl (8E)-8-[[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methoxyimino]-8-phenyloctanoate (CID 11092886) is ethyl (8E)-8-[[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methoxyimino]-8-phenyloctanoate.

What is the SMILES notation for ethyl (8E)-8-[[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methoxyimino]-8-phenyloctanoate?

The canonical SMILES for ethyl (8E)-8-[[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methoxyimino]-8-phenyloctanoate is CCOC(=O)CCCCCC/C(=N\OCc1ccc(OCc2nc(-c3ccccc3)oc2C)cc1)c1ccccc1.

What is the InChIKey of ethyl (8E)-8-[[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methoxyimino]-8-phenyloctanoate?

The InChIKey is NWHWYDKKZPKFLX-XKMRCYARSA-N. The full InChI is InChI=1S/C34H38N2O5/c1-3-38-33(37)19-13-5-4-12-18-31(28-14-8-6-9-15-28)36-40-24-27-20-22-30(23-21-27)39-25-32-26(2)41-34(35-32)29-16-10-7-11-17-29/h6-11,14-17,20-23H,3-5,12-13,18-19,24-25H2,1-2H3/b36-31+.

What are the key properties of ethyl (8E)-8-[[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methoxyimino]-8-phenyloctanoate?

ethyl (8E)-8-[[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methoxyimino]-8-phenyloctanoate has a molecular weight of 554.69 g/mol, XLogP of 8.05, 16 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (8E)-8-[[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methoxyimino]-8-phenyloctanoate is sourced from PubChem (CID 11092886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).