methyl 5-[3-[[4-[(E)-3-(2-methylphenyl)-3-oxoprop-1-enyl]benzoyl]amino]phenyl]-1,2-oxazole-3-carboxylate

C28H22N2O5 — CID 164610504

About methyl 5-[3-[[4-[(E)-3-(2-methylphenyl)-3-oxoprop-1-enyl]benzoyl]amino]phenyl]-1,2-oxazole-3-carboxylate

methyl 5-[3-[[4-[(E)-3-(2-methylphenyl)-3-oxoprop-1-enyl]benzoyl]amino]phenyl]-1,2-oxazole-3-carboxylate (PubChem CID 164610504) has the molecular formula C28H22N2O5 and a molecular weight of 466.49 g/mol. Its IUPAC name is methyl 5-[3-[[4-[(E)-3-(2-methylphenyl)-3-oxoprop-1-enyl]benzoyl]amino]phenyl]-1,2-oxazole-3-carboxylate.

Molecular Properties

• Compound Name: methyl 5-[3-[[4-[(E)-3-(2-methylphenyl)-3-oxoprop-1-enyl]benzoyl]amino]phenyl]-1,2-oxazole-3-carboxylate
• PubChem CID: 164610504
• Molecular Formula: C28H22N2O5
• Molecular Weight: 466.49 g/mol
• Exact Mass: 466.15
• IUPAC Name: methyl 5-[3-[[4-[(E)-3-(2-methylphenyl)-3-oxoprop-1-enyl]benzoyl]amino]phenyl]-1,2-oxazole-3-carboxylate
• SMILES: COC(=O)c1cc(-c2cccc(NC(=O)c3ccc(/C=C/C(=O)c4ccccc4C)cc3)c2)on1
• InChI: InChI=1S/C28H22N2O5/c1-18-6-3-4-9-23(18)25(31)15-12-19-10-13-20(14-11-19)27(32)29-22-8-5-7-21(16-22)26-17-24(30-35-26)28(33)34-2/h3-17H,1-2H3,(H,29,32)/b15-12+
• InChIKey: RKGVBGJYDODQPE-NTCAYCPXSA-N
• XLogP: 5.59
• TPSA: 98.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	466.49
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 5-[3-[[4-[(E)-3-(2-methylphenyl)-3-oxoprop-1-enyl]benzoyl]amino]phenyl]-1,2-oxazole-3-carboxylate?

The IUPAC name of methyl 5-[3-[[4-[(E)-3-(2-methylphenyl)-3-oxoprop-1-enyl]benzoyl]amino]phenyl]-1,2-oxazole-3-carboxylate (CID 164610504) is methyl 5-[3-[[4-[(E)-3-(2-methylphenyl)-3-oxoprop-1-enyl]benzoyl]amino]phenyl]-1,2-oxazole-3-carboxylate.

What is the SMILES notation for methyl 5-[3-[[4-[(E)-3-(2-methylphenyl)-3-oxoprop-1-enyl]benzoyl]amino]phenyl]-1,2-oxazole-3-carboxylate?

The canonical SMILES for methyl 5-[3-[[4-[(E)-3-(2-methylphenyl)-3-oxoprop-1-enyl]benzoyl]amino]phenyl]-1,2-oxazole-3-carboxylate is COC(=O)c1cc(-c2cccc(NC(=O)c3ccc(/C=C/C(=O)c4ccccc4C)cc3)c2)on1.

What is the InChIKey of methyl 5-[3-[[4-[(E)-3-(2-methylphenyl)-3-oxoprop-1-enyl]benzoyl]amino]phenyl]-1,2-oxazole-3-carboxylate?

The InChIKey is RKGVBGJYDODQPE-NTCAYCPXSA-N. The full InChI is InChI=1S/C28H22N2O5/c1-18-6-3-4-9-23(18)25(31)15-12-19-10-13-20(14-11-19)27(32)29-22-8-5-7-21(16-22)26-17-24(30-35-26)28(33)34-2/h3-17H,1-2H3,(H,29,32)/b15-12+.

What are the key properties of methyl 5-[3-[[4-[(E)-3-(2-methylphenyl)-3-oxoprop-1-enyl]benzoyl]amino]phenyl]-1,2-oxazole-3-carboxylate?

methyl 5-[3-[[4-[(E)-3-(2-methylphenyl)-3-oxoprop-1-enyl]benzoyl]amino]phenyl]-1,2-oxazole-3-carboxylate has a molecular weight of 466.49 g/mol, XLogP of 5.59, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-[3-[[4-[(E)-3-(2-methylphenyl)-3-oxoprop-1-enyl]benzoyl]amino]phenyl]-1,2-oxazole-3-carboxylate is sourced from PubChem (CID 164610504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).