3-butoxyimino-2-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]butanoic acid

C27H32N2O5 — CID 74438331

About 3-butoxyimino-2-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]butanoic acid

3-butoxyimino-2-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]butanoic acid (PubChem CID 74438331) has the molecular formula C27H32N2O5 and a molecular weight of 464.56 g/mol. Its IUPAC name is 3-butoxyimino-2-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]butanoic acid.

Molecular Properties

• Compound Name: 3-butoxyimino-2-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]butanoic acid
• PubChem CID: 74438331
• Molecular Formula: C27H32N2O5
• Molecular Weight: 464.56 g/mol
• Exact Mass: 464.23
• IUPAC Name: 3-butoxyimino-2-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]butanoic acid
• SMILES: CCCCON=C(C)C(Cc1ccc(OCCc2nc(-c3ccccc3)oc2C)cc1)C(=O)O
• InChI: InChI=1S/C27H32N2O5/c1-4-5-16-33-29-19(2)24(27(30)31)18-21-11-13-23(14-12-21)32-17-15-25-20(3)34-26(28-25)22-9-7-6-8-10-22/h6-14,24H,4-5,15-18H2,1-3H3,(H,30,31)
• InChIKey: WBPYSIGQTKIARR-UHFFFAOYSA-N
• XLogP: 5.71
• TPSA: 94.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	464.56
LogP ≤ 5	5.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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 3-butoxyimino-2-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]butanoic acid?

The IUPAC name of 3-butoxyimino-2-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]butanoic acid (CID 74438331) is 3-butoxyimino-2-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]butanoic acid.

What is the SMILES notation for 3-butoxyimino-2-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]butanoic acid?

The canonical SMILES for 3-butoxyimino-2-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]butanoic acid is CCCCON=C(C)C(Cc1ccc(OCCc2nc(-c3ccccc3)oc2C)cc1)C(=O)O.

What is the InChIKey of 3-butoxyimino-2-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]butanoic acid?

The InChIKey is WBPYSIGQTKIARR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N2O5/c1-4-5-16-33-29-19(2)24(27(30)31)18-21-11-13-23(14-12-21)32-17-15-25-20(3)34-26(28-25)22-9-7-6-8-10-22/h6-14,24H,4-5,15-18H2,1-3H3,(H,30,31).

What are the key properties of 3-butoxyimino-2-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]butanoic acid?

3-butoxyimino-2-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]butanoic acid has a molecular weight of 464.56 g/mol, XLogP of 5.71, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-butoxyimino-2-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]butanoic acid is sourced from PubChem (CID 74438331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).