2-[4-[(E)-3-[3-(difluoromethoxy)phenyl]-3-oxoprop-1-enyl]-2-methoxyphenoxy]-N-(2-methylphenyl)acetamide

C26H23F2NO5 — CID 19542754

About 2-[4-[(E)-3-[3-(difluoromethoxy)phenyl]-3-oxoprop-1-enyl]-2-methoxyphenoxy]-N-(2-methylphenyl)acetamide

2-[4-[(E)-3-[3-(difluoromethoxy)phenyl]-3-oxoprop-1-enyl]-2-methoxyphenoxy]-N-(2-methylphenyl)acetamide (PubChem CID 19542754) has the molecular formula C26H23F2NO5 and a molecular weight of 467.47 g/mol. Its IUPAC name is 2-[4-[(E)-3-[3-(difluoromethoxy)phenyl]-3-oxoprop-1-enyl]-2-methoxyphenoxy]-N-(2-methylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[4-[(E)-3-[3-(difluoromethoxy)phenyl]-3-oxoprop-1-enyl]-2-methoxyphenoxy]-N-(2-methylphenyl)acetamide
• PubChem CID: 19542754
• Molecular Formula: C26H23F2NO5
• Molecular Weight: 467.47 g/mol
• Exact Mass: 467.15
• IUPAC Name: 2-[4-[(E)-3-[3-(difluoromethoxy)phenyl]-3-oxoprop-1-enyl]-2-methoxyphenoxy]-N-(2-methylphenyl)acetamide
• SMILES: COc1cc(/C=C/C(=O)c2cccc(OC(F)F)c2)ccc1OCC(=O)Nc1ccccc1C
• InChI: InChI=1S/C26H23F2NO5/c1-17-6-3-4-9-21(17)29-25(31)16-33-23-13-11-18(14-24(23)32-2)10-12-22(30)19-7-5-8-20(15-19)34-26(27)28/h3-15,26H,16H2,1-2H3,(H,29,31)/b12-10+
• InChIKey: AXTJCQQLIXAJJL-ZRDIBKRKSA-N
• XLogP: 5.52
• TPSA: 73.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	467.47
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(E)-3-[3-(difluoromethoxy)phenyl]-3-oxoprop-1-enyl]-2-methoxyphenoxy]-N-(2-methylphenyl)acetamide?

The IUPAC name of 2-[4-[(E)-3-[3-(difluoromethoxy)phenyl]-3-oxoprop-1-enyl]-2-methoxyphenoxy]-N-(2-methylphenyl)acetamide (CID 19542754) is 2-[4-[(E)-3-[3-(difluoromethoxy)phenyl]-3-oxoprop-1-enyl]-2-methoxyphenoxy]-N-(2-methylphenyl)acetamide.

What is the SMILES notation for 2-[4-[(E)-3-[3-(difluoromethoxy)phenyl]-3-oxoprop-1-enyl]-2-methoxyphenoxy]-N-(2-methylphenyl)acetamide?

The canonical SMILES for 2-[4-[(E)-3-[3-(difluoromethoxy)phenyl]-3-oxoprop-1-enyl]-2-methoxyphenoxy]-N-(2-methylphenyl)acetamide is COc1cc(/C=C/C(=O)c2cccc(OC(F)F)c2)ccc1OCC(=O)Nc1ccccc1C.

What is the InChIKey of 2-[4-[(E)-3-[3-(difluoromethoxy)phenyl]-3-oxoprop-1-enyl]-2-methoxyphenoxy]-N-(2-methylphenyl)acetamide?

The InChIKey is AXTJCQQLIXAJJL-ZRDIBKRKSA-N. The full InChI is InChI=1S/C26H23F2NO5/c1-17-6-3-4-9-21(17)29-25(31)16-33-23-13-11-18(14-24(23)32-2)10-12-22(30)19-7-5-8-20(15-19)34-26(27)28/h3-15,26H,16H2,1-2H3,(H,29,31)/b12-10+.

What are the key properties of 2-[4-[(E)-3-[3-(difluoromethoxy)phenyl]-3-oxoprop-1-enyl]-2-methoxyphenoxy]-N-(2-methylphenyl)acetamide?

2-[4-[(E)-3-[3-(difluoromethoxy)phenyl]-3-oxoprop-1-enyl]-2-methoxyphenoxy]-N-(2-methylphenyl)acetamide has a molecular weight of 467.47 g/mol, XLogP of 5.52, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(E)-3-[3-(difluoromethoxy)phenyl]-3-oxoprop-1-enyl]-2-methoxyphenoxy]-N-(2-methylphenyl)acetamide is sourced from PubChem (CID 19542754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).