methyl (4E)-4-phenyl-4-[[4-[(2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methoxyimino]butanoate

C28H26N2O5 — CID 10950792

About methyl (4E)-4-phenyl-4-[[4-[(2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methoxyimino]butanoate

methyl (4E)-4-phenyl-4-[[4-[(2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methoxyimino]butanoate (PubChem CID 10950792) has the molecular formula C28H26N2O5 and a molecular weight of 470.53 g/mol. Its IUPAC name is methyl (4E)-4-phenyl-4-[[4-[(2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methoxyimino]butanoate.

Molecular Properties

• Compound Name: methyl (4E)-4-phenyl-4-[[4-[(2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methoxyimino]butanoate
• PubChem CID: 10950792
• Molecular Formula: C28H26N2O5
• Molecular Weight: 470.53 g/mol
• Exact Mass: 470.18
• IUPAC Name: methyl (4E)-4-phenyl-4-[[4-[(2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methoxyimino]butanoate
• SMILES: COC(=O)CC/C(=N\OCc1ccc(OCc2coc(-c3ccccc3)n2)cc1)c1ccccc1
• InChI: InChI=1S/C28H26N2O5/c1-32-27(31)17-16-26(22-8-4-2-5-9-22)30-35-18-21-12-14-25(15-13-21)33-19-24-20-34-28(29-24)23-10-6-3-7-11-23/h2-15,20H,16-19H2,1H3/b30-26+
• InChIKey: TVIPQVPRIDHRKQ-URGPHPNLSA-N
• XLogP: 5.79
• TPSA: 83.15 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	470.53
LogP ≤ 5	5.79
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'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 methyl (4E)-4-phenyl-4-[[4-[(2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methoxyimino]butanoate?

The IUPAC name of methyl (4E)-4-phenyl-4-[[4-[(2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methoxyimino]butanoate (CID 10950792) is methyl (4E)-4-phenyl-4-[[4-[(2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methoxyimino]butanoate.

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

The canonical SMILES for methyl (4E)-4-phenyl-4-[[4-[(2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methoxyimino]butanoate is COC(=O)CC/C(=N\OCc1ccc(OCc2coc(-c3ccccc3)n2)cc1)c1ccccc1.

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

The InChIKey is TVIPQVPRIDHRKQ-URGPHPNLSA-N. The full InChI is InChI=1S/C28H26N2O5/c1-32-27(31)17-16-26(22-8-4-2-5-9-22)30-35-18-21-12-14-25(15-13-21)33-19-24-20-34-28(29-24)23-10-6-3-7-11-23/h2-15,20H,16-19H2,1H3/b30-26+.

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

methyl (4E)-4-phenyl-4-[[4-[(2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methoxyimino]butanoate has a molecular weight of 470.53 g/mol, XLogP of 5.79, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (4E)-4-phenyl-4-[[4-[(2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methoxyimino]butanoate is sourced from PubChem (CID 10950792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).