(4Z,7Z,10Z,13Z,16Z,19Z)-N-[2-[2-[[2-(4-chlorophenoxy)-2-methylpropanoyl]amino]ethylamino]ethyl]docosa-4,7,10,13,16,19-hexaenamide

C36H52ClN3O3 — CID 51347872

About (4Z,7Z,10Z,13Z,16Z,19Z)-N-[2-[2-[[2-(4-chlorophenoxy)-2-methylpropanoyl]amino]ethylamino]ethyl]docosa-4,7,10,13,16,19-hexaenamide

(4Z,7Z,10Z,13Z,16Z,19Z)-N-[2-[2-[[2-(4-chlorophenoxy)-2-methylpropanoyl]amino]ethylamino]ethyl]docosa-4,7,10,13,16,19-hexaenamide (PubChem CID 51347872) has the molecular formula C36H52ClN3O3 and a molecular weight of 610.28 g/mol. Its IUPAC name is (4Z,7Z,10Z,13Z,16Z,19Z)-N-[2-[2-[[2-(4-chlorophenoxy)-2-methylpropanoyl]amino]ethylamino]ethyl]docosa-4,7,10,13,16,19-hexaenamide.

Molecular Properties

• Compound Name: (4Z,7Z,10Z,13Z,16Z,19Z)-N-[2-[2-[[2-(4-chlorophenoxy)-2-methylpropanoyl]amino]ethylamino]ethyl]docosa-4,7,10,13,16,19-hexaenamide
• PubChem CID: 51347872
• Molecular Formula: C36H52ClN3O3
• Molecular Weight: 610.28 g/mol
• Exact Mass: 609.37
• IUPAC Name: (4Z,7Z,10Z,13Z,16Z,19Z)-N-[2-[2-[[2-(4-chlorophenoxy)-2-methylpropanoyl]amino]ethylamino]ethyl]docosa-4,7,10,13,16,19-hexaenamide
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)NCCNCCNC(=O)C(C)(C)Oc1ccc(Cl)cc1
• InChI: InChI=1S/C36H52ClN3O3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-34(41)39-30-28-38-29-31-40-35(42)36(2,3)43-33-26-24-32(37)25-27-33/h5-6,8-9,11-12,14-15,17-18,20-21,24-27,38H,4,7,10,13,16,19,22-23,28-31H2,1-3H3,(H,39,41)(H,40,42)/b6-5-,9-8-,12-11-,15-14-,18-17-,21-20-
• InChIKey: NFGWOUGIKMKUBP-YNUSHXQLSA-N
• XLogP: 7.80
• TPSA: 79.46 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 23
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	610.28
LogP ≤ 5	7.80
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

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 (4Z,7Z,10Z,13Z,16Z,19Z)-N-[2-[2-[[2-(4-chlorophenoxy)-2-methylpropanoyl]amino]ethylamino]ethyl]docosa-4,7,10,13,16,19-hexaenamide?

The IUPAC name of (4Z,7Z,10Z,13Z,16Z,19Z)-N-[2-[2-[[2-(4-chlorophenoxy)-2-methylpropanoyl]amino]ethylamino]ethyl]docosa-4,7,10,13,16,19-hexaenamide (CID 51347872) is (4Z,7Z,10Z,13Z,16Z,19Z)-N-[2-[2-[[2-(4-chlorophenoxy)-2-methylpropanoyl]amino]ethylamino]ethyl]docosa-4,7,10,13,16,19-hexaenamide.

What is the SMILES notation for (4Z,7Z,10Z,13Z,16Z,19Z)-N-[2-[2-[[2-(4-chlorophenoxy)-2-methylpropanoyl]amino]ethylamino]ethyl]docosa-4,7,10,13,16,19-hexaenamide?

The canonical SMILES for (4Z,7Z,10Z,13Z,16Z,19Z)-N-[2-[2-[[2-(4-chlorophenoxy)-2-methylpropanoyl]amino]ethylamino]ethyl]docosa-4,7,10,13,16,19-hexaenamide is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)NCCNCCNC(=O)C(C)(C)Oc1ccc(Cl)cc1.

What is the InChIKey of (4Z,7Z,10Z,13Z,16Z,19Z)-N-[2-[2-[[2-(4-chlorophenoxy)-2-methylpropanoyl]amino]ethylamino]ethyl]docosa-4,7,10,13,16,19-hexaenamide?

The InChIKey is NFGWOUGIKMKUBP-YNUSHXQLSA-N. The full InChI is InChI=1S/C36H52ClN3O3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-34(41)39-30-28-38-29-31-40-35(42)36(2,3)43-33-26-24-32(37)25-27-33/h5-6,8-9,11-12,14-15,17-18,20-21,24-27,38H,4,7,10,13,16,19,22-23,28-31H2,1-3H3,(H,39,41)(H,40,42)/b6-5-,9-8-,12-11-,15-14-,18-17-,21-20-.

What are the key properties of (4Z,7Z,10Z,13Z,16Z,19Z)-N-[2-[2-[[2-(4-chlorophenoxy)-2-methylpropanoyl]amino]ethylamino]ethyl]docosa-4,7,10,13,16,19-hexaenamide?

(4Z,7Z,10Z,13Z,16Z,19Z)-N-[2-[2-[[2-(4-chlorophenoxy)-2-methylpropanoyl]amino]ethylamino]ethyl]docosa-4,7,10,13,16,19-hexaenamide has a molecular weight of 610.28 g/mol, XLogP of 7.80, 23 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z,7Z,10Z,13Z,16Z,19Z)-N-[2-[2-[[2-(4-chlorophenoxy)-2-methylpropanoyl]amino]ethylamino]ethyl]docosa-4,7,10,13,16,19-hexaenamide is sourced from PubChem (CID 51347872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).