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

C39H51N3O4 — CID 144798772

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

[2-acetyl-4-[(4-carbamoylphenyl)diazenyl]phenyl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate;butane (PubChem CID 144798772) has the molecular formula C39H51N3O4 and a molecular weight of 625.85 g/mol. Its IUPAC name is [2-acetyl-4-[(4-carbamoylphenyl)diazenyl]phenyl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate;butane.

Molecular Properties

• Compound Name: [2-acetyl-4-[(4-carbamoylphenyl)diazenyl]phenyl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate;butane
• PubChem CID: 144798772
• Molecular Formula: C39H51N3O4
• Molecular Weight: 625.85 g/mol
• Exact Mass: 625.39
• IUPAC Name: [2-acetyl-4-[(4-carbamoylphenyl)diazenyl]phenyl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate;butane
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)Oc1ccc(/N=N/c2ccc(C(N)=O)cc2)cc1C(C)=O.CCCC
• InChI: InChI=1S/C35H41N3O4.C4H10/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-34(40)42-33-26-25-31(27-32(33)28(2)39)38-37-30-23-21-29(22-24-30)35(36)41;1-3-4-2/h4-5,7-8,10-11,13-14,16-17,21-27H,3,6,9,12,15,18-20H2,1-2H3,(H2,36,41);3-4H2,1-2H3/b5-4-,8-7-,11-10-,14-13-,17-16-,38-37+
• InChIKey: OXRXKZRXKFVEDP-ZSLGBVENSA-N
• XLogP: 11.04
• TPSA: 111.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 19
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	625.85
LogP ≤ 5	11.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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-carbamoylphenyl)diazenyl]phenyl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate;butane?

The IUPAC name of [2-acetyl-4-[(4-carbamoylphenyl)diazenyl]phenyl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate;butane (CID 144798772) is [2-acetyl-4-[(4-carbamoylphenyl)diazenyl]phenyl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate;butane.

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

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

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

The InChIKey is OXRXKZRXKFVEDP-ZSLGBVENSA-N. The full InChI is InChI=1S/C35H41N3O4.C4H10/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-34(40)42-33-26-25-31(27-32(33)28(2)39)38-37-30-23-21-29(22-24-30)35(36)41;1-3-4-2/h4-5,7-8,10-11,13-14,16-17,21-27H,3,6,9,12,15,18-20H2,1-2H3,(H2,36,41);3-4H2,1-2H3/b5-4-,8-7-,11-10-,14-13-,17-16-,38-37+;.

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

[2-acetyl-4-[(4-carbamoylphenyl)diazenyl]phenyl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate;butane has a molecular weight of 625.85 g/mol, XLogP of 11.04, 19 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-acetyl-4-[(4-carbamoylphenyl)diazenyl]phenyl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate;butane is sourced from PubChem (CID 144798772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).