2-[2-bromo-4-[(E)-2-cyano-2-(3-nitrophenyl)ethenyl]-6-ethoxyphenoxy]-N-(4-fluorophenyl)acetamide

C25H19BrFN3O5 — CID 126375900

About 2-[2-bromo-4-[(E)-2-cyano-2-(3-nitrophenyl)ethenyl]-6-ethoxyphenoxy]-N-(4-fluorophenyl)acetamide

2-[2-bromo-4-[(E)-2-cyano-2-(3-nitrophenyl)ethenyl]-6-ethoxyphenoxy]-N-(4-fluorophenyl)acetamide (PubChem CID 126375900) has the molecular formula C25H19BrFN3O5 and a molecular weight of 540.35 g/mol. Its IUPAC name is 2-[2-bromo-4-[(E)-2-cyano-2-(3-nitrophenyl)ethenyl]-6-ethoxyphenoxy]-N-(4-fluorophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[2-bromo-4-[(E)-2-cyano-2-(3-nitrophenyl)ethenyl]-6-ethoxyphenoxy]-N-(4-fluorophenyl)acetamide
• PubChem CID: 126375900
• Molecular Formula: C25H19BrFN3O5
• Molecular Weight: 540.35 g/mol
• Exact Mass: 539.05
• IUPAC Name: 2-[2-bromo-4-[(E)-2-cyano-2-(3-nitrophenyl)ethenyl]-6-ethoxyphenoxy]-N-(4-fluorophenyl)acetamide
• SMILES: CCOc1cc(/C=C(/C#N)c2cccc([N+](=O)[O-])c2)cc(Br)c1OCC(=O)Nc1ccc(F)cc1
• InChI: InChI=1S/C25H19BrFN3O5/c1-2-34-23-12-16(10-18(14-28)17-4-3-5-21(13-17)30(32)33)11-22(26)25(23)35-15-24(31)29-20-8-6-19(27)7-9-20/h3-13H,2,15H2,1H3,(H,29,31)/b18-10-
• InChIKey: DSVPQWDWVJAWOS-ZDLGFXPLSA-N
• XLogP: 5.98
• TPSA: 114.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.35
LogP ≤ 5	5.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-bromo-4-[(E)-2-cyano-2-(3-nitrophenyl)ethenyl]-6-ethoxyphenoxy]-N-(4-fluorophenyl)acetamide?

The IUPAC name of 2-[2-bromo-4-[(E)-2-cyano-2-(3-nitrophenyl)ethenyl]-6-ethoxyphenoxy]-N-(4-fluorophenyl)acetamide (CID 126375900) is 2-[2-bromo-4-[(E)-2-cyano-2-(3-nitrophenyl)ethenyl]-6-ethoxyphenoxy]-N-(4-fluorophenyl)acetamide.

What is the SMILES notation for 2-[2-bromo-4-[(E)-2-cyano-2-(3-nitrophenyl)ethenyl]-6-ethoxyphenoxy]-N-(4-fluorophenyl)acetamide?

The canonical SMILES for 2-[2-bromo-4-[(E)-2-cyano-2-(3-nitrophenyl)ethenyl]-6-ethoxyphenoxy]-N-(4-fluorophenyl)acetamide is CCOc1cc(/C=C(/C#N)c2cccc([N+](=O)[O-])c2)cc(Br)c1OCC(=O)Nc1ccc(F)cc1.

What is the InChIKey of 2-[2-bromo-4-[(E)-2-cyano-2-(3-nitrophenyl)ethenyl]-6-ethoxyphenoxy]-N-(4-fluorophenyl)acetamide?

The InChIKey is DSVPQWDWVJAWOS-ZDLGFXPLSA-N. The full InChI is InChI=1S/C25H19BrFN3O5/c1-2-34-23-12-16(10-18(14-28)17-4-3-5-21(13-17)30(32)33)11-22(26)25(23)35-15-24(31)29-20-8-6-19(27)7-9-20/h3-13H,2,15H2,1H3,(H,29,31)/b18-10-.

What are the key properties of 2-[2-bromo-4-[(E)-2-cyano-2-(3-nitrophenyl)ethenyl]-6-ethoxyphenoxy]-N-(4-fluorophenyl)acetamide?

2-[2-bromo-4-[(E)-2-cyano-2-(3-nitrophenyl)ethenyl]-6-ethoxyphenoxy]-N-(4-fluorophenyl)acetamide has a molecular weight of 540.35 g/mol, XLogP of 5.98, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-bromo-4-[(E)-2-cyano-2-(3-nitrophenyl)ethenyl]-6-ethoxyphenoxy]-N-(4-fluorophenyl)acetamide is sourced from PubChem (CID 126375900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).