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

C23H15BrF2N2O2 — CID 126396068

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

2-[2-bromo-4-[(E)-2-cyano-2-(3-fluorophenyl)ethenyl]phenoxy]-N-(4-fluorophenyl)acetamide (PubChem CID 126396068) has the molecular formula C23H15BrF2N2O2 and a molecular weight of 469.29 g/mol. Its IUPAC name is 2-[2-bromo-4-[(E)-2-cyano-2-(3-fluorophenyl)ethenyl]phenoxy]-N-(4-fluorophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[2-bromo-4-[(E)-2-cyano-2-(3-fluorophenyl)ethenyl]phenoxy]-N-(4-fluorophenyl)acetamide
• PubChem CID: 126396068
• Molecular Formula: C23H15BrF2N2O2
• Molecular Weight: 469.29 g/mol
• Exact Mass: 468.03
• IUPAC Name: 2-[2-bromo-4-[(E)-2-cyano-2-(3-fluorophenyl)ethenyl]phenoxy]-N-(4-fluorophenyl)acetamide
• SMILES: N#C/C(=C/c1ccc(OCC(=O)Nc2ccc(F)cc2)c(Br)c1)c1cccc(F)c1
• InChI: InChI=1S/C23H15BrF2N2O2/c24-21-11-15(10-17(13-27)16-2-1-3-19(26)12-16)4-9-22(21)30-14-23(29)28-20-7-5-18(25)6-8-20/h1-12H,14H2,(H,28,29)/b17-10-
• InChIKey: IJVMVRZUGGYUND-YVLHZVERSA-N
• XLogP: 5.81
• TPSA: 62.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	469.29
LogP ≤ 5	5.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'conjugated_nitrile_group', '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-fluorophenyl)ethenyl]phenoxy]-N-(4-fluorophenyl)acetamide?

The IUPAC name of 2-[2-bromo-4-[(E)-2-cyano-2-(3-fluorophenyl)ethenyl]phenoxy]-N-(4-fluorophenyl)acetamide (CID 126396068) is 2-[2-bromo-4-[(E)-2-cyano-2-(3-fluorophenyl)ethenyl]phenoxy]-N-(4-fluorophenyl)acetamide.

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

The canonical SMILES for 2-[2-bromo-4-[(E)-2-cyano-2-(3-fluorophenyl)ethenyl]phenoxy]-N-(4-fluorophenyl)acetamide is N#C/C(=C/c1ccc(OCC(=O)Nc2ccc(F)cc2)c(Br)c1)c1cccc(F)c1.

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

The InChIKey is IJVMVRZUGGYUND-YVLHZVERSA-N. The full InChI is InChI=1S/C23H15BrF2N2O2/c24-21-11-15(10-17(13-27)16-2-1-3-19(26)12-16)4-9-22(21)30-14-23(29)28-20-7-5-18(25)6-8-20/h1-12H,14H2,(H,28,29)/b17-10-.

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

2-[2-bromo-4-[(E)-2-cyano-2-(3-fluorophenyl)ethenyl]phenoxy]-N-(4-fluorophenyl)acetamide has a molecular weight of 469.29 g/mol, XLogP of 5.81, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-bromo-4-[(E)-2-cyano-2-(3-fluorophenyl)ethenyl]phenoxy]-N-(4-fluorophenyl)acetamide is sourced from PubChem (CID 126396068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).