4-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]-2-nitroso-3-oxo-N-phenylbutanamide

C28H25N3O5 — CID 91099870

About 4-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]-2-nitroso-3-oxo-N-phenylbutanamide

4-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]-2-nitroso-3-oxo-N-phenylbutanamide (PubChem CID 91099870) has the molecular formula C28H25N3O5 and a molecular weight of 483.52 g/mol. Its IUPAC name is 4-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]-2-nitroso-3-oxo-N-phenylbutanamide.

Molecular Properties

• Compound Name: 4-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]-2-nitroso-3-oxo-N-phenylbutanamide
• PubChem CID: 91099870
• Molecular Formula: C28H25N3O5
• Molecular Weight: 483.52 g/mol
• Exact Mass: 483.18
• IUPAC Name: 4-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]-2-nitroso-3-oxo-N-phenylbutanamide
• SMILES: Cc1oc(-c2ccccc2)nc1CCOc1ccc(CC(=O)C(N=O)C(=O)Nc2ccccc2)cc1
• InChI: InChI=1S/C28H25N3O5/c1-19-24(30-28(36-19)21-8-4-2-5-9-21)16-17-35-23-14-12-20(13-15-23)18-25(32)26(31-34)27(33)29-22-10-6-3-7-11-22/h2-15,26H,16-18H2,1H3,(H,29,33)
• InChIKey: RPMPGYZWUFCJKT-UHFFFAOYSA-N
• XLogP: 5.16
• TPSA: 110.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	483.52
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]-2-nitroso-3-oxo-N-phenylbutanamide?

The IUPAC name of 4-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]-2-nitroso-3-oxo-N-phenylbutanamide (CID 91099870) is 4-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]-2-nitroso-3-oxo-N-phenylbutanamide.

What is the SMILES notation for 4-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]-2-nitroso-3-oxo-N-phenylbutanamide?

The canonical SMILES for 4-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]-2-nitroso-3-oxo-N-phenylbutanamide is Cc1oc(-c2ccccc2)nc1CCOc1ccc(CC(=O)C(N=O)C(=O)Nc2ccccc2)cc1.

What is the InChIKey of 4-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]-2-nitroso-3-oxo-N-phenylbutanamide?

The InChIKey is RPMPGYZWUFCJKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25N3O5/c1-19-24(30-28(36-19)21-8-4-2-5-9-21)16-17-35-23-14-12-20(13-15-23)18-25(32)26(31-34)27(33)29-22-10-6-3-7-11-22/h2-15,26H,16-18H2,1H3,(H,29,33).

What are the key properties of 4-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]-2-nitroso-3-oxo-N-phenylbutanamide?

4-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]-2-nitroso-3-oxo-N-phenylbutanamide has a molecular weight of 483.52 g/mol, XLogP of 5.16, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]-2-nitroso-3-oxo-N-phenylbutanamide is sourced from PubChem (CID 91099870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).