N-(2-bromo-4-ethylphenyl)-4-(4-chlorophenoxy)butanamide

C₁₈H₁₉BrClNO₂ — CID 53268050

About N-(2-bromo-4-ethylphenyl)-4-(4-chlorophenoxy)butanamide

N-(2-bromo-4-ethylphenyl)-4-(4-chlorophenoxy)butanamide (PubChem CID 53268050) has the molecular formula C₁₈H₁₉BrClNO₂ and a molecular weight of 396.71 g/mol. Its IUPAC name is N-(2-bromo-4-ethylphenyl)-4-(4-chlorophenoxy)butanamide.

Molecular Properties

• Compound Name: N-(2-bromo-4-ethylphenyl)-4-(4-chlorophenoxy)butanamide
• PubChem CID: 53268050
• Molecular Formula: C₁₈H₁₉BrClNO₂
• Molecular Weight: 396.71 g/mol
• Exact Mass: 395.03
• IUPAC Name: N-(2-bromo-4-ethylphenyl)-4-(4-chlorophenoxy)butanamide
• SMILES: CCc1ccc(NC(=O)CCCOc2ccc(Cl)cc2)c(Br)c1
• InChI: InChI=1S/C18H19BrClNO2/c1-2-13-5-10-17(16(19)12-13)21-18(22)4-3-11-23-15-8-6-14(20)7-9-15/h5-10,12H,2-4,11H2,1H3,(H,21,22)
• InChIKey: IJLMKTLCGMBGRF-UHFFFAOYSA-N
• XLogP: 5.46
• TPSA: 38.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	396.71
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(2-bromo-4-ethylphenyl)-4-(4-chlorophenoxy)butanamide?

The IUPAC name of N-(2-bromo-4-ethylphenyl)-4-(4-chlorophenoxy)butanamide (CID 53268050) is N-(2-bromo-4-ethylphenyl)-4-(4-chlorophenoxy)butanamide.

What is the SMILES notation for N-(2-bromo-4-ethylphenyl)-4-(4-chlorophenoxy)butanamide?

The canonical SMILES for N-(2-bromo-4-ethylphenyl)-4-(4-chlorophenoxy)butanamide is CCc1ccc(NC(=O)CCCOc2ccc(Cl)cc2)c(Br)c1.

What is the InChIKey of N-(2-bromo-4-ethylphenyl)-4-(4-chlorophenoxy)butanamide?

The InChIKey is IJLMKTLCGMBGRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19BrClNO2/c1-2-13-5-10-17(16(19)12-13)21-18(22)4-3-11-23-15-8-6-14(20)7-9-15/h5-10,12H,2-4,11H2,1H3,(H,21,22).

What are the key properties of N-(2-bromo-4-ethylphenyl)-4-(4-chlorophenoxy)butanamide?

N-(2-bromo-4-ethylphenyl)-4-(4-chlorophenoxy)butanamide has a molecular weight of 396.71 g/mol, XLogP of 5.46, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-bromo-4-ethylphenyl)-4-(4-chlorophenoxy)butanamide is sourced from PubChem (CID 53268050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 53268050 — identifiers, structure, computed properties (public domain)

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