2-(4-chloro-3-fluorophenoxy)-N-[4-[2-(3,4-dichlorophenoxy)ethylamino]-2-hydroxyhex-5-enyl]acetamide

C22H24Cl3FN2O4 — CID 138632427

About 2-(4-chloro-3-fluorophenoxy)-N-[4-[2-(3,4-dichlorophenoxy)ethylamino]-2-hydroxyhex-5-enyl]acetamide

2-(4-chloro-3-fluorophenoxy)-N-[4-[2-(3,4-dichlorophenoxy)ethylamino]-2-hydroxyhex-5-enyl]acetamide (PubChem CID 138632427) has the molecular formula C22H24Cl3FN2O4 and a molecular weight of 505.80 g/mol. Its IUPAC name is 2-(4-chloro-3-fluorophenoxy)-N-[4-[2-(3,4-dichlorophenoxy)ethylamino]-2-hydroxyhex-5-enyl]acetamide.

Molecular Properties

• Compound Name: 2-(4-chloro-3-fluorophenoxy)-N-[4-[2-(3,4-dichlorophenoxy)ethylamino]-2-hydroxyhex-5-enyl]acetamide
• PubChem CID: 138632427
• Molecular Formula: C22H24Cl3FN2O4
• Molecular Weight: 505.80 g/mol
• Exact Mass: 504.08
• IUPAC Name: 2-(4-chloro-3-fluorophenoxy)-N-[4-[2-(3,4-dichlorophenoxy)ethylamino]-2-hydroxyhex-5-enyl]acetamide
• SMILES: C=CC(CC(O)CNC(=O)COc1ccc(Cl)c(F)c1)NCCOc1ccc(Cl)c(Cl)c1
• InChI: InChI=1S/C22H24Cl3FN2O4/c1-2-14(27-7-8-31-16-3-5-18(23)20(25)10-16)9-15(29)12-28-22(30)13-32-17-4-6-19(24)21(26)11-17/h2-6,10-11,14-15,27,29H,1,7-9,12-13H2,(H,28,30)
• InChIKey: GKXDHBZWKRCLMJ-UHFFFAOYSA-N
• XLogP: 4.26
• TPSA: 79.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.80
LogP ≤ 5	4.26
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-3-fluorophenoxy)-N-[4-[2-(3,4-dichlorophenoxy)ethylamino]-2-hydroxyhex-5-enyl]acetamide?

The IUPAC name of 2-(4-chloro-3-fluorophenoxy)-N-[4-[2-(3,4-dichlorophenoxy)ethylamino]-2-hydroxyhex-5-enyl]acetamide (CID 138632427) is 2-(4-chloro-3-fluorophenoxy)-N-[4-[2-(3,4-dichlorophenoxy)ethylamino]-2-hydroxyhex-5-enyl]acetamide.

What is the SMILES notation for 2-(4-chloro-3-fluorophenoxy)-N-[4-[2-(3,4-dichlorophenoxy)ethylamino]-2-hydroxyhex-5-enyl]acetamide?

The canonical SMILES for 2-(4-chloro-3-fluorophenoxy)-N-[4-[2-(3,4-dichlorophenoxy)ethylamino]-2-hydroxyhex-5-enyl]acetamide is C=CC(CC(O)CNC(=O)COc1ccc(Cl)c(F)c1)NCCOc1ccc(Cl)c(Cl)c1.

What is the InChIKey of 2-(4-chloro-3-fluorophenoxy)-N-[4-[2-(3,4-dichlorophenoxy)ethylamino]-2-hydroxyhex-5-enyl]acetamide?

The InChIKey is GKXDHBZWKRCLMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24Cl3FN2O4/c1-2-14(27-7-8-31-16-3-5-18(23)20(25)10-16)9-15(29)12-28-22(30)13-32-17-4-6-19(24)21(26)11-17/h2-6,10-11,14-15,27,29H,1,7-9,12-13H2,(H,28,30).

What are the key properties of 2-(4-chloro-3-fluorophenoxy)-N-[4-[2-(3,4-dichlorophenoxy)ethylamino]-2-hydroxyhex-5-enyl]acetamide?

2-(4-chloro-3-fluorophenoxy)-N-[4-[2-(3,4-dichlorophenoxy)ethylamino]-2-hydroxyhex-5-enyl]acetamide has a molecular weight of 505.80 g/mol, XLogP of 4.26, 13 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-chloro-3-fluorophenoxy)-N-[4-[2-(3,4-dichlorophenoxy)ethylamino]-2-hydroxyhex-5-enyl]acetamide is sourced from PubChem (CID 138632427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).