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

C43H56ClN3O4 — CID 51031050

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

4-chloro-N-[2-[4-[1-[2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]ethylamino]-2-methyl-1-oxopropan-2-yl]oxyphenyl]ethyl]benzamide (PubChem CID 51031050) has the molecular formula C43H56ClN3O4 and a molecular weight of 714.39 g/mol. Its IUPAC name is 4-chloro-N-[2-[4-[1-[2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]ethylamino]-2-methyl-1-oxopropan-2-yl]oxyphenyl]ethyl]benzamide.

Molecular Properties

• Compound Name: 4-chloro-N-[2-[4-[1-[2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]ethylamino]-2-methyl-1-oxopropan-2-yl]oxyphenyl]ethyl]benzamide
• PubChem CID: 51031050
• Molecular Formula: C43H56ClN3O4
• Molecular Weight: 714.39 g/mol
• Exact Mass: 713.40
• IUPAC Name: 4-chloro-N-[2-[4-[1-[2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]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)NCCNC(=O)C(C)(C)Oc1ccc(CCNC(=O)c2ccc(Cl)cc2)cc1
• InChI: InChI=1S/C43H56ClN3O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-40(48)45-34-35-47-42(50)43(2,3)51-39-30-24-36(25-31-39)32-33-46-41(49)37-26-28-38(44)29-27-37/h5-6,8-9,11-12,14-15,17-18,20-21,24-31H,4,7,10,13,16,19,22-23,32-35H2,1-3H3,(H,45,48)(H,46,49)(H,47,50)/b6-5-,9-8-,12-11-,15-14-,18-17-,21-20-
• InChIKey: FITUNIVZVXAGSV-YNUSHXQLSA-N
• XLogP: 9.18
• TPSA: 96.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 24
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	714.39
LogP ≤ 5	9.18
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 4-chloro-N-[2-[4-[1-[2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]ethylamino]-2-methyl-1-oxopropan-2-yl]oxyphenyl]ethyl]benzamide?

The IUPAC name of 4-chloro-N-[2-[4-[1-[2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]ethylamino]-2-methyl-1-oxopropan-2-yl]oxyphenyl]ethyl]benzamide (CID 51031050) is 4-chloro-N-[2-[4-[1-[2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]ethylamino]-2-methyl-1-oxopropan-2-yl]oxyphenyl]ethyl]benzamide.

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

The canonical SMILES for 4-chloro-N-[2-[4-[1-[2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]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)NCCNC(=O)C(C)(C)Oc1ccc(CCNC(=O)c2ccc(Cl)cc2)cc1.

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

The InChIKey is FITUNIVZVXAGSV-YNUSHXQLSA-N. The full InChI is InChI=1S/C43H56ClN3O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-40(48)45-34-35-47-42(50)43(2,3)51-39-30-24-36(25-31-39)32-33-46-41(49)37-26-28-38(44)29-27-37/h5-6,8-9,11-12,14-15,17-18,20-21,24-31H,4,7,10,13,16,19,22-23,32-35H2,1-3H3,(H,45,48)(H,46,49)(H,47,50)/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-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]ethylamino]-2-methyl-1-oxopropan-2-yl]oxyphenyl]ethyl]benzamide?

4-chloro-N-[2-[4-[1-[2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]ethylamino]-2-methyl-1-oxopropan-2-yl]oxyphenyl]ethyl]benzamide has a molecular weight of 714.39 g/mol, XLogP of 9.18, 24 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-N-[2-[4-[1-[2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]ethylamino]-2-methyl-1-oxopropan-2-yl]oxyphenyl]ethyl]benzamide is sourced from PubChem (CID 51031050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).