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

C28H21FN2O5 — CID 164612328

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

methyl 5-[3-[[4-[(E)-3-(3-fluoro-4-methylphenyl)-3-oxoprop-1-enyl]benzoyl]amino]phenyl]-1,2-oxazole-3-carboxylate (PubChem CID 164612328) has the molecular formula C28H21FN2O5 and a molecular weight of 484.48 g/mol. Its IUPAC name is methyl 5-[3-[[4-[(E)-3-(3-fluoro-4-methylphenyl)-3-oxoprop-1-enyl]benzoyl]amino]phenyl]-1,2-oxazole-3-carboxylate.

Molecular Properties

• Compound Name: methyl 5-[3-[[4-[(E)-3-(3-fluoro-4-methylphenyl)-3-oxoprop-1-enyl]benzoyl]amino]phenyl]-1,2-oxazole-3-carboxylate
• PubChem CID: 164612328
• Molecular Formula: C28H21FN2O5
• Molecular Weight: 484.48 g/mol
• Exact Mass: 484.14
• IUPAC Name: methyl 5-[3-[[4-[(E)-3-(3-fluoro-4-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)c4ccc(C)c(F)c4)cc3)c2)on1
• InChI: InChI=1S/C28H21FN2O5/c1-17-6-10-20(15-23(17)29)25(32)13-9-18-7-11-19(12-8-18)27(33)30-22-5-3-4-21(14-22)26-16-24(31-36-26)28(34)35-2/h3-16H,1-2H3,(H,30,33)/b13-9+
• InChIKey: RJMPKDVVXKPYHB-UKTHLTGXSA-N
• XLogP: 5.72
• TPSA: 98.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	484.48
LogP ≤ 5	5.72
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-(3-fluoro-4-methylphenyl)-3-oxoprop-1-enyl]benzoyl]amino]phenyl]-1,2-oxazole-3-carboxylate?

The IUPAC name of methyl 5-[3-[[4-[(E)-3-(3-fluoro-4-methylphenyl)-3-oxoprop-1-enyl]benzoyl]amino]phenyl]-1,2-oxazole-3-carboxylate (CID 164612328) is methyl 5-[3-[[4-[(E)-3-(3-fluoro-4-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-(3-fluoro-4-methylphenyl)-3-oxoprop-1-enyl]benzoyl]amino]phenyl]-1,2-oxazole-3-carboxylate?

The canonical SMILES for methyl 5-[3-[[4-[(E)-3-(3-fluoro-4-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)c4ccc(C)c(F)c4)cc3)c2)on1.

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

The InChIKey is RJMPKDVVXKPYHB-UKTHLTGXSA-N. The full InChI is InChI=1S/C28H21FN2O5/c1-17-6-10-20(15-23(17)29)25(32)13-9-18-7-11-19(12-8-18)27(33)30-22-5-3-4-21(14-22)26-16-24(31-36-26)28(34)35-2/h3-16H,1-2H3,(H,30,33)/b13-9+.

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

methyl 5-[3-[[4-[(E)-3-(3-fluoro-4-methylphenyl)-3-oxoprop-1-enyl]benzoyl]amino]phenyl]-1,2-oxazole-3-carboxylate has a molecular weight of 484.48 g/mol, XLogP of 5.72, 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-(3-fluoro-4-methylphenyl)-3-oxoprop-1-enyl]benzoyl]amino]phenyl]-1,2-oxazole-3-carboxylate is sourced from PubChem (CID 164612328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).