methyl 4-[4-[[4-[2-(methoxyamino)-2-phenylethenoxy]phenyl]methoxy]phenyl]-5-methyl-1,2-oxazole-3-carboxylate

C28H26N2O6 — CID 123154378

About methyl 4-[4-[[4-[2-(methoxyamino)-2-phenylethenoxy]phenyl]methoxy]phenyl]-5-methyl-1,2-oxazole-3-carboxylate

methyl 4-[4-[[4-[2-(methoxyamino)-2-phenylethenoxy]phenyl]methoxy]phenyl]-5-methyl-1,2-oxazole-3-carboxylate (PubChem CID 123154378) has the molecular formula C28H26N2O6 and a molecular weight of 486.52 g/mol. Its IUPAC name is methyl 4-[4-[[4-[2-(methoxyamino)-2-phenylethenoxy]phenyl]methoxy]phenyl]-5-methyl-1,2-oxazole-3-carboxylate.

Molecular Properties

• Compound Name: methyl 4-[4-[[4-[2-(methoxyamino)-2-phenylethenoxy]phenyl]methoxy]phenyl]-5-methyl-1,2-oxazole-3-carboxylate
• PubChem CID: 123154378
• Molecular Formula: C28H26N2O6
• Molecular Weight: 486.52 g/mol
• Exact Mass: 486.18
• IUPAC Name: methyl 4-[4-[[4-[2-(methoxyamino)-2-phenylethenoxy]phenyl]methoxy]phenyl]-5-methyl-1,2-oxazole-3-carboxylate
• SMILES: CONC(=COc1ccc(COc2ccc(-c3c(C(=O)OC)noc3C)cc2)cc1)c1ccccc1
• InChI: InChI=1S/C28H26N2O6/c1-19-26(27(30-36-19)28(31)32-2)22-11-15-24(16-12-22)34-17-20-9-13-23(14-10-20)35-18-25(29-33-3)21-7-5-4-6-8-21/h4-16,18,29H,17H2,1-3H3
• InChIKey: WOQLQOQELFSKMP-UHFFFAOYSA-N
• XLogP: 5.54
• TPSA: 92.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	486.52
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-[[4-[2-(methoxyamino)-2-phenylethenoxy]phenyl]methoxy]phenyl]-5-methyl-1,2-oxazole-3-carboxylate?

The IUPAC name of methyl 4-[4-[[4-[2-(methoxyamino)-2-phenylethenoxy]phenyl]methoxy]phenyl]-5-methyl-1,2-oxazole-3-carboxylate (CID 123154378) is methyl 4-[4-[[4-[2-(methoxyamino)-2-phenylethenoxy]phenyl]methoxy]phenyl]-5-methyl-1,2-oxazole-3-carboxylate.

What is the SMILES notation for methyl 4-[4-[[4-[2-(methoxyamino)-2-phenylethenoxy]phenyl]methoxy]phenyl]-5-methyl-1,2-oxazole-3-carboxylate?

The canonical SMILES for methyl 4-[4-[[4-[2-(methoxyamino)-2-phenylethenoxy]phenyl]methoxy]phenyl]-5-methyl-1,2-oxazole-3-carboxylate is CONC(=COc1ccc(COc2ccc(-c3c(C(=O)OC)noc3C)cc2)cc1)c1ccccc1.

What is the InChIKey of methyl 4-[4-[[4-[2-(methoxyamino)-2-phenylethenoxy]phenyl]methoxy]phenyl]-5-methyl-1,2-oxazole-3-carboxylate?

The InChIKey is WOQLQOQELFSKMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N2O6/c1-19-26(27(30-36-19)28(31)32-2)22-11-15-24(16-12-22)34-17-20-9-13-23(14-10-20)35-18-25(29-33-3)21-7-5-4-6-8-21/h4-16,18,29H,17H2,1-3H3.

What are the key properties of methyl 4-[4-[[4-[2-(methoxyamino)-2-phenylethenoxy]phenyl]methoxy]phenyl]-5-methyl-1,2-oxazole-3-carboxylate?

methyl 4-[4-[[4-[2-(methoxyamino)-2-phenylethenoxy]phenyl]methoxy]phenyl]-5-methyl-1,2-oxazole-3-carboxylate has a molecular weight of 486.52 g/mol, XLogP of 5.54, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[4-[[4-[2-(methoxyamino)-2-phenylethenoxy]phenyl]methoxy]phenyl]-5-methyl-1,2-oxazole-3-carboxylate is sourced from PubChem (CID 123154378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).