4-chloro-N-[2-[4-[1-[2-[2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]ethylamino]ethylamino]-2-methyl-1-oxopropan-2-yl]oxyphenyl]ethyl]benzamide

C45H61ClN4O4 — CID 51347560

About 4-chloro-N-[2-[4-[1-[2-[2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]ethylamino]ethylamino]-2-methyl-1-oxopropan-2-yl]oxyphenyl]ethyl]benzamide

4-chloro-N-[2-[4-[1-[2-[2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]ethylamino]ethylamino]-2-methyl-1-oxopropan-2-yl]oxyphenyl]ethyl]benzamide (PubChem CID 51347560) has the molecular formula C45H61ClN4O4 and a molecular weight of 757.46 g/mol. Its IUPAC name is 4-chloro-N-[2-[4-[1-[2-[2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]ethylamino]ethylamino]-2-methyl-1-oxopropan-2-yl]oxyphenyl]ethyl]benzamide.

Molecular Properties

• Compound Name: 4-chloro-N-[2-[4-[1-[2-[2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]ethylamino]ethylamino]-2-methyl-1-oxopropan-2-yl]oxyphenyl]ethyl]benzamide
• PubChem CID: 51347560
• Molecular Formula: C45H61ClN4O4
• Molecular Weight: 757.46 g/mol
• Exact Mass: 756.44
• IUPAC Name: 4-chloro-N-[2-[4-[1-[2-[2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]ethylamino]ethylamino]-2-methyl-1-oxopropan-2-yl]oxyphenyl]ethyl]benzamide
• 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(CCNC(=O)c2ccc(Cl)cc2)cc1
• InChI: InChI=1S/C45H61ClN4O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-42(51)48-36-34-47-35-37-50-44(53)45(2,3)54-41-30-24-38(25-31-41)32-33-49-43(52)39-26-28-40(46)29-27-39/h5-6,8-9,11-12,14-15,17-18,20-21,24-31,47H,4,7,10,13,16,19,22-23,32-37H2,1-3H3,(H,48,51)(H,49,52)(H,50,53)/b6-5-,9-8-,12-11-,15-14-,18-17-,21-20-
• InChIKey: JZYYFOFHWLMJPN-YNUSHXQLSA-N
• XLogP: 8.77
• TPSA: 108.56 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 27
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	757.46
LogP ≤ 5	8.77
H-Bond Donors ≤ 5	4
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 4-chloro-N-[2-[4-[1-[2-[2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]ethylamino]ethylamino]-2-methyl-1-oxopropan-2-yl]oxyphenyl]ethyl]benzamide?

The IUPAC name of 4-chloro-N-[2-[4-[1-[2-[2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]ethylamino]ethylamino]-2-methyl-1-oxopropan-2-yl]oxyphenyl]ethyl]benzamide (CID 51347560) is 4-chloro-N-[2-[4-[1-[2-[2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]ethylamino]ethylamino]-2-methyl-1-oxopropan-2-yl]oxyphenyl]ethyl]benzamide.

What is the SMILES notation for 4-chloro-N-[2-[4-[1-[2-[2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]ethylamino]ethylamino]-2-methyl-1-oxopropan-2-yl]oxyphenyl]ethyl]benzamide?

The canonical SMILES for 4-chloro-N-[2-[4-[1-[2-[2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]ethylamino]ethylamino]-2-methyl-1-oxopropan-2-yl]oxyphenyl]ethyl]benzamide 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(CCNC(=O)c2ccc(Cl)cc2)cc1.

What is the InChIKey of 4-chloro-N-[2-[4-[1-[2-[2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]ethylamino]ethylamino]-2-methyl-1-oxopropan-2-yl]oxyphenyl]ethyl]benzamide?

The InChIKey is JZYYFOFHWLMJPN-YNUSHXQLSA-N. The full InChI is InChI=1S/C45H61ClN4O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-42(51)48-36-34-47-35-37-50-44(53)45(2,3)54-41-30-24-38(25-31-41)32-33-49-43(52)39-26-28-40(46)29-27-39/h5-6,8-9,11-12,14-15,17-18,20-21,24-31,47H,4,7,10,13,16,19,22-23,32-37H2,1-3H3,(H,48,51)(H,49,52)(H,50,53)/b6-5-,9-8-,12-11-,15-14-,18-17-,21-20-.

What are the key properties of 4-chloro-N-[2-[4-[1-[2-[2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]ethylamino]ethylamino]-2-methyl-1-oxopropan-2-yl]oxyphenyl]ethyl]benzamide?

4-chloro-N-[2-[4-[1-[2-[2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]ethylamino]ethylamino]-2-methyl-1-oxopropan-2-yl]oxyphenyl]ethyl]benzamide has a molecular weight of 757.46 g/mol, XLogP of 8.77, 27 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-N-[2-[4-[1-[2-[2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]ethylamino]ethylamino]-2-methyl-1-oxopropan-2-yl]oxyphenyl]ethyl]benzamide is sourced from PubChem (CID 51347560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).