[2-acetyl-4-[[4-(octanoylcarbamoyl)phenyl]diazenyl]phenyl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate

C43H55N3O5 — CID 144798811

About [2-acetyl-4-[[4-(octanoylcarbamoyl)phenyl]diazenyl]phenyl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate

[2-acetyl-4-[[4-(octanoylcarbamoyl)phenyl]diazenyl]phenyl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate (PubChem CID 144798811) has the molecular formula C43H55N3O5 and a molecular weight of 693.93 g/mol. Its IUPAC name is [2-acetyl-4-[[4-(octanoylcarbamoyl)phenyl]diazenyl]phenyl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate.

Molecular Properties

• Compound Name: [2-acetyl-4-[[4-(octanoylcarbamoyl)phenyl]diazenyl]phenyl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate
• PubChem CID: 144798811
• Molecular Formula: C43H55N3O5
• Molecular Weight: 693.93 g/mol
• Exact Mass: 693.41
• IUPAC Name: [2-acetyl-4-[[4-(octanoylcarbamoyl)phenyl]diazenyl]phenyl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)Oc1ccc(/N=N/c2ccc(C(=O)NC(=O)CCCCCCC)cc2)cc1C(C)=O
• InChI: InChI=1S/C43H55N3O5/c1-4-6-8-10-11-12-13-14-15-16-17-18-19-20-21-23-25-27-42(49)51-40-33-32-38(34-39(40)35(3)47)46-45-37-30-28-36(29-31-37)43(50)44-41(48)26-24-22-9-7-5-2/h6,8,11-12,14-15,17-18,20-21,28-34H,4-5,7,9-10,13,16,19,22-27H2,1-3H3,(H,44,48,50)/b8-6-,12-11-,15-14-,18-17-,21-20-,46-45+
• InChIKey: TVDZSUIDBUOTPK-GVFCUPFSSA-N
• XLogP: 11.75
• TPSA: 114.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 24
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	693.93
LogP ≤ 5	11.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-acetyl-4-[[4-(octanoylcarbamoyl)phenyl]diazenyl]phenyl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate?

The IUPAC name of [2-acetyl-4-[[4-(octanoylcarbamoyl)phenyl]diazenyl]phenyl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate (CID 144798811) is [2-acetyl-4-[[4-(octanoylcarbamoyl)phenyl]diazenyl]phenyl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate.

What is the SMILES notation for [2-acetyl-4-[[4-(octanoylcarbamoyl)phenyl]diazenyl]phenyl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate?

The canonical SMILES for [2-acetyl-4-[[4-(octanoylcarbamoyl)phenyl]diazenyl]phenyl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)Oc1ccc(/N=N/c2ccc(C(=O)NC(=O)CCCCCCC)cc2)cc1C(C)=O.

What is the InChIKey of [2-acetyl-4-[[4-(octanoylcarbamoyl)phenyl]diazenyl]phenyl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate?

The InChIKey is TVDZSUIDBUOTPK-GVFCUPFSSA-N. The full InChI is InChI=1S/C43H55N3O5/c1-4-6-8-10-11-12-13-14-15-16-17-18-19-20-21-23-25-27-42(49)51-40-33-32-38(34-39(40)35(3)47)46-45-37-30-28-36(29-31-37)43(50)44-41(48)26-24-22-9-7-5-2/h6,8,11-12,14-15,17-18,20-21,28-34H,4-5,7,9-10,13,16,19,22-27H2,1-3H3,(H,44,48,50)/b8-6-,12-11-,15-14-,18-17-,21-20-,46-45+.

What are the key properties of [2-acetyl-4-[[4-(octanoylcarbamoyl)phenyl]diazenyl]phenyl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate?

[2-acetyl-4-[[4-(octanoylcarbamoyl)phenyl]diazenyl]phenyl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate has a molecular weight of 693.93 g/mol, XLogP of 11.75, 24 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-acetyl-4-[[4-(octanoylcarbamoyl)phenyl]diazenyl]phenyl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate is sourced from PubChem (CID 144798811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).