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

C27H18F2N2O5 — CID 164610581

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

methyl 5-[3-[[4-[(E)-3-(2,4-difluorophenyl)-3-oxoprop-1-enyl]benzoyl]amino]phenyl]-1,2-oxazole-3-carboxylate (PubChem CID 164610581) has the molecular formula C27H18F2N2O5 and a molecular weight of 488.45 g/mol. Its IUPAC name is methyl 5-[3-[[4-[(E)-3-(2,4-difluorophenyl)-3-oxoprop-1-enyl]benzoyl]amino]phenyl]-1,2-oxazole-3-carboxylate.

Molecular Properties

• Compound Name: methyl 5-[3-[[4-[(E)-3-(2,4-difluorophenyl)-3-oxoprop-1-enyl]benzoyl]amino]phenyl]-1,2-oxazole-3-carboxylate
• PubChem CID: 164610581
• Molecular Formula: C27H18F2N2O5
• Molecular Weight: 488.45 g/mol
• Exact Mass: 488.12
• IUPAC Name: methyl 5-[3-[[4-[(E)-3-(2,4-difluorophenyl)-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(F)cc4F)cc3)c2)on1
• InChI: InChI=1S/C27H18F2N2O5/c1-35-27(34)23-15-25(36-31-23)18-3-2-4-20(13-18)30-26(33)17-8-5-16(6-9-17)7-12-24(32)21-11-10-19(28)14-22(21)29/h2-15H,1H3,(H,30,33)/b12-7+
• InChIKey: FUOODJGRFHHTMA-KPKJPENVSA-N
• XLogP: 5.55
• 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	488.45
LogP ≤ 5	5.55
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-(2,4-difluorophenyl)-3-oxoprop-1-enyl]benzoyl]amino]phenyl]-1,2-oxazole-3-carboxylate?

The IUPAC name of methyl 5-[3-[[4-[(E)-3-(2,4-difluorophenyl)-3-oxoprop-1-enyl]benzoyl]amino]phenyl]-1,2-oxazole-3-carboxylate (CID 164610581) is methyl 5-[3-[[4-[(E)-3-(2,4-difluorophenyl)-3-oxoprop-1-enyl]benzoyl]amino]phenyl]-1,2-oxazole-3-carboxylate.

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

The canonical SMILES for methyl 5-[3-[[4-[(E)-3-(2,4-difluorophenyl)-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(F)cc4F)cc3)c2)on1.

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

The InChIKey is FUOODJGRFHHTMA-KPKJPENVSA-N. The full InChI is InChI=1S/C27H18F2N2O5/c1-35-27(34)23-15-25(36-31-23)18-3-2-4-20(13-18)30-26(33)17-8-5-16(6-9-17)7-12-24(32)21-11-10-19(28)14-22(21)29/h2-15H,1H3,(H,30,33)/b12-7+.

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

methyl 5-[3-[[4-[(E)-3-(2,4-difluorophenyl)-3-oxoprop-1-enyl]benzoyl]amino]phenyl]-1,2-oxazole-3-carboxylate has a molecular weight of 488.45 g/mol, XLogP of 5.55, 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-(2,4-difluorophenyl)-3-oxoprop-1-enyl]benzoyl]amino]phenyl]-1,2-oxazole-3-carboxylate is sourced from PubChem (CID 164610581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).