2-[2-bromo-4-[2-cyano-2-(3-nitrophenyl)ethenyl]phenoxy]-N-(4-fluorophenyl)acetamide

C23H15BrFN3O4 — CID 5136904

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

2-[2-bromo-4-[2-cyano-2-(3-nitrophenyl)ethenyl]phenoxy]-N-(4-fluorophenyl)acetamide (PubChem CID 5136904) has the molecular formula C23H15BrFN3O4 and a molecular weight of 496.29 g/mol. Its IUPAC name is 2-[2-bromo-4-[2-cyano-2-(3-nitrophenyl)ethenyl]phenoxy]-N-(4-fluorophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[2-bromo-4-[2-cyano-2-(3-nitrophenyl)ethenyl]phenoxy]-N-(4-fluorophenyl)acetamide
• PubChem CID: 5136904
• Molecular Formula: C23H15BrFN3O4
• Molecular Weight: 496.29 g/mol
• Exact Mass: 495.02
• IUPAC Name: 2-[2-bromo-4-[2-cyano-2-(3-nitrophenyl)ethenyl]phenoxy]-N-(4-fluorophenyl)acetamide
• SMILES: N#CC(=Cc1ccc(OCC(=O)Nc2ccc(F)cc2)c(Br)c1)c1cccc([N+](=O)[O-])c1
• InChI: InChI=1S/C23H15BrFN3O4/c24-21-11-15(10-17(13-26)16-2-1-3-20(12-16)28(30)31)4-9-22(21)32-14-23(29)27-19-7-5-18(25)6-8-19/h1-12H,14H2,(H,27,29)
• InChIKey: FFPHEYXUQGHWKJ-UHFFFAOYSA-N
• XLogP: 5.58
• TPSA: 105.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.29
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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-[2-cyano-2-(3-nitrophenyl)ethenyl]phenoxy]-N-(4-fluorophenyl)acetamide?

The IUPAC name of 2-[2-bromo-4-[2-cyano-2-(3-nitrophenyl)ethenyl]phenoxy]-N-(4-fluorophenyl)acetamide (CID 5136904) is 2-[2-bromo-4-[2-cyano-2-(3-nitrophenyl)ethenyl]phenoxy]-N-(4-fluorophenyl)acetamide.

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

The canonical SMILES for 2-[2-bromo-4-[2-cyano-2-(3-nitrophenyl)ethenyl]phenoxy]-N-(4-fluorophenyl)acetamide is N#CC(=Cc1ccc(OCC(=O)Nc2ccc(F)cc2)c(Br)c1)c1cccc([N+](=O)[O-])c1.

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

The InChIKey is FFPHEYXUQGHWKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15BrFN3O4/c24-21-11-15(10-17(13-26)16-2-1-3-20(12-16)28(30)31)4-9-22(21)32-14-23(29)27-19-7-5-18(25)6-8-19/h1-12H,14H2,(H,27,29).

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

2-[2-bromo-4-[2-cyano-2-(3-nitrophenyl)ethenyl]phenoxy]-N-(4-fluorophenyl)acetamide has a molecular weight of 496.29 g/mol, XLogP of 5.58, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-bromo-4-[2-cyano-2-(3-nitrophenyl)ethenyl]phenoxy]-N-(4-fluorophenyl)acetamide is sourced from PubChem (CID 5136904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).