[2-(4-methyl-2-nitroanilino)-2-oxo-1-phenylethyl] 3-(5-phenyl-1,3-oxazol-2-yl)propanoate

C27H23N3O6 — CID 55496759

About [2-(4-methyl-2-nitroanilino)-2-oxo-1-phenylethyl] 3-(5-phenyl-1,3-oxazol-2-yl)propanoate

[2-(4-methyl-2-nitroanilino)-2-oxo-1-phenylethyl] 3-(5-phenyl-1,3-oxazol-2-yl)propanoate (PubChem CID 55496759) has the molecular formula C27H23N3O6 and a molecular weight of 485.50 g/mol. Its IUPAC name is [2-(4-methyl-2-nitroanilino)-2-oxo-1-phenylethyl] 3-(5-phenyl-1,3-oxazol-2-yl)propanoate.

Molecular Properties

• Compound Name: [2-(4-methyl-2-nitroanilino)-2-oxo-1-phenylethyl] 3-(5-phenyl-1,3-oxazol-2-yl)propanoate
• PubChem CID: 55496759
• Molecular Formula: C27H23N3O6
• Molecular Weight: 485.50 g/mol
• Exact Mass: 485.16
• IUPAC Name: [2-(4-methyl-2-nitroanilino)-2-oxo-1-phenylethyl] 3-(5-phenyl-1,3-oxazol-2-yl)propanoate
• SMILES: Cc1ccc(NC(=O)C(OC(=O)CCc2ncc(-c3ccccc3)o2)c2ccccc2)c([N+](=O)[O-])c1
• InChI: InChI=1S/C27H23N3O6/c1-18-12-13-21(22(16-18)30(33)34)29-27(32)26(20-10-6-3-7-11-20)36-25(31)15-14-24-28-17-23(35-24)19-8-4-2-5-9-19/h2-13,16-17,26H,14-15H2,1H3,(H,29,32)
• InChIKey: ZGIBUMNWDXHVBI-UHFFFAOYSA-N
• XLogP: 5.41
• TPSA: 124.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	485.50
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-(4-methyl-2-nitroanilino)-2-oxo-1-phenylethyl] 3-(5-phenyl-1,3-oxazol-2-yl)propanoate?

The IUPAC name of [2-(4-methyl-2-nitroanilino)-2-oxo-1-phenylethyl] 3-(5-phenyl-1,3-oxazol-2-yl)propanoate (CID 55496759) is [2-(4-methyl-2-nitroanilino)-2-oxo-1-phenylethyl] 3-(5-phenyl-1,3-oxazol-2-yl)propanoate.

What is the SMILES notation for [2-(4-methyl-2-nitroanilino)-2-oxo-1-phenylethyl] 3-(5-phenyl-1,3-oxazol-2-yl)propanoate?

The canonical SMILES for [2-(4-methyl-2-nitroanilino)-2-oxo-1-phenylethyl] 3-(5-phenyl-1,3-oxazol-2-yl)propanoate is Cc1ccc(NC(=O)C(OC(=O)CCc2ncc(-c3ccccc3)o2)c2ccccc2)c([N+](=O)[O-])c1.

What is the InChIKey of [2-(4-methyl-2-nitroanilino)-2-oxo-1-phenylethyl] 3-(5-phenyl-1,3-oxazol-2-yl)propanoate?

The InChIKey is ZGIBUMNWDXHVBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23N3O6/c1-18-12-13-21(22(16-18)30(33)34)29-27(32)26(20-10-6-3-7-11-20)36-25(31)15-14-24-28-17-23(35-24)19-8-4-2-5-9-19/h2-13,16-17,26H,14-15H2,1H3,(H,29,32).

What are the key properties of [2-(4-methyl-2-nitroanilino)-2-oxo-1-phenylethyl] 3-(5-phenyl-1,3-oxazol-2-yl)propanoate?

[2-(4-methyl-2-nitroanilino)-2-oxo-1-phenylethyl] 3-(5-phenyl-1,3-oxazol-2-yl)propanoate has a molecular weight of 485.50 g/mol, XLogP of 5.41, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(4-methyl-2-nitroanilino)-2-oxo-1-phenylethyl] 3-(5-phenyl-1,3-oxazol-2-yl)propanoate is sourced from PubChem (CID 55496759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).