2-(2,4-dichlorophenoxy)-N-heptan-2-ylpropanamide

C₁₆H₂₃Cl₂NO₂ — CID 4098989

About 2-(2,4-dichlorophenoxy)-N-heptan-2-ylpropanamide

2-(2,4-dichlorophenoxy)-N-heptan-2-ylpropanamide (PubChem CID 4098989) has the molecular formula C₁₆H₂₃Cl₂NO₂ and a molecular weight of 332.27 g/mol. Its IUPAC name is 2-(2,4-dichlorophenoxy)-N-heptan-2-ylpropanamide.

Molecular Properties

• Compound Name: 2-(2,4-dichlorophenoxy)-N-heptan-2-ylpropanamide
• PubChem CID: 4098989
• Molecular Formula: C₁₆H₂₃Cl₂NO₂
• Molecular Weight: 332.27 g/mol
• Exact Mass: 331.11
• IUPAC Name: 2-(2,4-dichlorophenoxy)-N-heptan-2-ylpropanamide
• SMILES: CCCCCC(C)NC(=O)C(C)Oc1ccc(Cl)cc1Cl
• InChI: InChI=1S/C16H23Cl2NO2/c1-4-5-6-7-11(2)19-16(20)12(3)21-15-9-8-13(17)10-14(15)18/h8-12H,4-7H2,1-3H3,(H,19,20)
• InChIKey: IFSGYZOLWYDQPN-UHFFFAOYSA-N
• XLogP: 4.85
• TPSA: 38.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 8
• Heavy Atoms: 21
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	332.27
LogP ≤ 5	4.85
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 2-(2,4-dichlorophenoxy)-N-heptan-2-ylpropanamide?

The IUPAC name of 2-(2,4-dichlorophenoxy)-N-heptan-2-ylpropanamide (CID 4098989) is 2-(2,4-dichlorophenoxy)-N-heptan-2-ylpropanamide.

What is the SMILES notation for 2-(2,4-dichlorophenoxy)-N-heptan-2-ylpropanamide?

The canonical SMILES for 2-(2,4-dichlorophenoxy)-N-heptan-2-ylpropanamide is CCCCCC(C)NC(=O)C(C)Oc1ccc(Cl)cc1Cl.

What is the InChIKey of 2-(2,4-dichlorophenoxy)-N-heptan-2-ylpropanamide?

The InChIKey is IFSGYZOLWYDQPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23Cl2NO2/c1-4-5-6-7-11(2)19-16(20)12(3)21-15-9-8-13(17)10-14(15)18/h8-12H,4-7H2,1-3H3,(H,19,20).

What are the key properties of 2-(2,4-dichlorophenoxy)-N-heptan-2-ylpropanamide?

2-(2,4-dichlorophenoxy)-N-heptan-2-ylpropanamide has a molecular weight of 332.27 g/mol, XLogP of 4.85, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,4-dichlorophenoxy)-N-heptan-2-ylpropanamide is sourced from PubChem (CID 4098989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 4098989 — identifiers, structure, computed properties (public domain)

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