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

C27H25F2NO6 — CID 19542758

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

2-[4-[(E)-3-[3-(difluoromethoxy)phenyl]-3-oxoprop-1-enyl]-2-ethoxyphenoxy]-N-(2-methoxyphenyl)acetamide (PubChem CID 19542758) has the molecular formula C27H25F2NO6 and a molecular weight of 497.49 g/mol. Its IUPAC name is 2-[4-[(E)-3-[3-(difluoromethoxy)phenyl]-3-oxoprop-1-enyl]-2-ethoxyphenoxy]-N-(2-methoxyphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[4-[(E)-3-[3-(difluoromethoxy)phenyl]-3-oxoprop-1-enyl]-2-ethoxyphenoxy]-N-(2-methoxyphenyl)acetamide
• PubChem CID: 19542758
• Molecular Formula: C27H25F2NO6
• Molecular Weight: 497.49 g/mol
• Exact Mass: 497.16
• IUPAC Name: 2-[4-[(E)-3-[3-(difluoromethoxy)phenyl]-3-oxoprop-1-enyl]-2-ethoxyphenoxy]-N-(2-methoxyphenyl)acetamide
• SMILES: CCOc1cc(/C=C/C(=O)c2cccc(OC(F)F)c2)ccc1OCC(=O)Nc1ccccc1OC
• InChI: InChI=1S/C27H25F2NO6/c1-3-34-25-15-18(11-13-22(31)19-7-6-8-20(16-19)36-27(28)29)12-14-24(25)35-17-26(32)30-21-9-4-5-10-23(21)33-2/h4-16,27H,3,17H2,1-2H3,(H,30,32)/b13-11+
• InChIKey: SAJWYVWTBNVFKR-ACCUITESSA-N
• XLogP: 5.61
• TPSA: 83.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	497.49
LogP ≤ 5	5.61
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 2-[4-[(E)-3-[3-(difluoromethoxy)phenyl]-3-oxoprop-1-enyl]-2-ethoxyphenoxy]-N-(2-methoxyphenyl)acetamide?

The IUPAC name of 2-[4-[(E)-3-[3-(difluoromethoxy)phenyl]-3-oxoprop-1-enyl]-2-ethoxyphenoxy]-N-(2-methoxyphenyl)acetamide (CID 19542758) is 2-[4-[(E)-3-[3-(difluoromethoxy)phenyl]-3-oxoprop-1-enyl]-2-ethoxyphenoxy]-N-(2-methoxyphenyl)acetamide.

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

The canonical SMILES for 2-[4-[(E)-3-[3-(difluoromethoxy)phenyl]-3-oxoprop-1-enyl]-2-ethoxyphenoxy]-N-(2-methoxyphenyl)acetamide is CCOc1cc(/C=C/C(=O)c2cccc(OC(F)F)c2)ccc1OCC(=O)Nc1ccccc1OC.

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

The InChIKey is SAJWYVWTBNVFKR-ACCUITESSA-N. The full InChI is InChI=1S/C27H25F2NO6/c1-3-34-25-15-18(11-13-22(31)19-7-6-8-20(16-19)36-27(28)29)12-14-24(25)35-17-26(32)30-21-9-4-5-10-23(21)33-2/h4-16,27H,3,17H2,1-2H3,(H,30,32)/b13-11+.

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

2-[4-[(E)-3-[3-(difluoromethoxy)phenyl]-3-oxoprop-1-enyl]-2-ethoxyphenoxy]-N-(2-methoxyphenyl)acetamide has a molecular weight of 497.49 g/mol, XLogP of 5.61, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(E)-3-[3-(difluoromethoxy)phenyl]-3-oxoprop-1-enyl]-2-ethoxyphenoxy]-N-(2-methoxyphenyl)acetamide is sourced from PubChem (CID 19542758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).