4-[4-[[4-[(2E)-2-methoxyimino-2-phenylethoxy]phenyl]methoxy]phenyl]-5-methyl-1,2-oxazole-3-carboxylic acid

C27H24N2O6 — CID 56640140

About 4-[4-[[4-[(2E)-2-methoxyimino-2-phenylethoxy]phenyl]methoxy]phenyl]-5-methyl-1,2-oxazole-3-carboxylic acid

4-[4-[[4-[(2E)-2-methoxyimino-2-phenylethoxy]phenyl]methoxy]phenyl]-5-methyl-1,2-oxazole-3-carboxylic acid (PubChem CID 56640140) has the molecular formula C27H24N2O6 and a molecular weight of 472.50 g/mol. Its IUPAC name is 4-[4-[[4-[(2E)-2-methoxyimino-2-phenylethoxy]phenyl]methoxy]phenyl]-5-methyl-1,2-oxazole-3-carboxylic acid.

Molecular Properties

• Compound Name: 4-[4-[[4-[(2E)-2-methoxyimino-2-phenylethoxy]phenyl]methoxy]phenyl]-5-methyl-1,2-oxazole-3-carboxylic acid
• PubChem CID: 56640140
• Molecular Formula: C27H24N2O6
• Molecular Weight: 472.50 g/mol
• Exact Mass: 472.16
• IUPAC Name: 4-[4-[[4-[(2E)-2-methoxyimino-2-phenylethoxy]phenyl]methoxy]phenyl]-5-methyl-1,2-oxazole-3-carboxylic acid
• SMILES: CO/N=C(/COc1ccc(COc2ccc(-c3c(C(=O)O)noc3C)cc2)cc1)c1ccccc1
• InChI: InChI=1S/C27H24N2O6/c1-18-25(26(27(30)31)29-35-18)21-10-14-23(15-11-21)33-16-19-8-12-22(13-9-19)34-17-24(28-32-2)20-6-4-3-5-7-20/h3-15H,16-17H2,1-2H3,(H,30,31)/b28-24-
• InChIKey: UIMDGGBQKZHGSK-COOPMVRXSA-N
• XLogP: 5.36
• TPSA: 103.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	472.50
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	1
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 4-[4-[[4-[(2E)-2-methoxyimino-2-phenylethoxy]phenyl]methoxy]phenyl]-5-methyl-1,2-oxazole-3-carboxylic acid?

The IUPAC name of 4-[4-[[4-[(2E)-2-methoxyimino-2-phenylethoxy]phenyl]methoxy]phenyl]-5-methyl-1,2-oxazole-3-carboxylic acid (CID 56640140) is 4-[4-[[4-[(2E)-2-methoxyimino-2-phenylethoxy]phenyl]methoxy]phenyl]-5-methyl-1,2-oxazole-3-carboxylic acid.

What is the SMILES notation for 4-[4-[[4-[(2E)-2-methoxyimino-2-phenylethoxy]phenyl]methoxy]phenyl]-5-methyl-1,2-oxazole-3-carboxylic acid?

The canonical SMILES for 4-[4-[[4-[(2E)-2-methoxyimino-2-phenylethoxy]phenyl]methoxy]phenyl]-5-methyl-1,2-oxazole-3-carboxylic acid is CO/N=C(/COc1ccc(COc2ccc(-c3c(C(=O)O)noc3C)cc2)cc1)c1ccccc1.

What is the InChIKey of 4-[4-[[4-[(2E)-2-methoxyimino-2-phenylethoxy]phenyl]methoxy]phenyl]-5-methyl-1,2-oxazole-3-carboxylic acid?

The InChIKey is UIMDGGBQKZHGSK-COOPMVRXSA-N. The full InChI is InChI=1S/C27H24N2O6/c1-18-25(26(27(30)31)29-35-18)21-10-14-23(15-11-21)33-16-19-8-12-22(13-9-19)34-17-24(28-32-2)20-6-4-3-5-7-20/h3-15H,16-17H2,1-2H3,(H,30,31)/b28-24-.

What are the key properties of 4-[4-[[4-[(2E)-2-methoxyimino-2-phenylethoxy]phenyl]methoxy]phenyl]-5-methyl-1,2-oxazole-3-carboxylic acid?

4-[4-[[4-[(2E)-2-methoxyimino-2-phenylethoxy]phenyl]methoxy]phenyl]-5-methyl-1,2-oxazole-3-carboxylic acid has a molecular weight of 472.50 g/mol, XLogP of 5.36, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[[4-[(2E)-2-methoxyimino-2-phenylethoxy]phenyl]methoxy]phenyl]-5-methyl-1,2-oxazole-3-carboxylic acid is sourced from PubChem (CID 56640140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).