4-[6-carboxy-2-[(E)-2-[2-(5-pyrrol-1-ylpentoxy)phenyl]ethenyl]hexyl]benzoic acid

C31H37NO5 — CID 59210640

About 4-[6-carboxy-2-[(E)-2-[2-(5-pyrrol-1-ylpentoxy)phenyl]ethenyl]hexyl]benzoic acid

4-[6-carboxy-2-[(E)-2-[2-(5-pyrrol-1-ylpentoxy)phenyl]ethenyl]hexyl]benzoic acid (PubChem CID 59210640) has the molecular formula C31H37NO5 and a molecular weight of 503.64 g/mol. Its IUPAC name is 4-[6-carboxy-2-[(E)-2-[2-(5-pyrrol-1-ylpentoxy)phenyl]ethenyl]hexyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[6-carboxy-2-[(E)-2-[2-(5-pyrrol-1-ylpentoxy)phenyl]ethenyl]hexyl]benzoic acid
• PubChem CID: 59210640
• Molecular Formula: C31H37NO5
• Molecular Weight: 503.64 g/mol
• Exact Mass: 503.27
• IUPAC Name: 4-[6-carboxy-2-[(E)-2-[2-(5-pyrrol-1-ylpentoxy)phenyl]ethenyl]hexyl]benzoic acid
• SMILES: O=C(O)CCCCC(/C=C/c1ccccc1OCCCCCn1cccc1)Cc1ccc(C(=O)O)cc1
• InChI: InChI=1S/C31H37NO5/c33-30(34)13-5-2-10-25(24-26-15-18-28(19-16-26)31(35)36)14-17-27-11-3-4-12-29(27)37-23-9-1-6-20-32-21-7-8-22-32/h3-4,7-8,11-12,14-19,21-22,25H,1-2,5-6,9-10,13,20,23-24H2,(H,33,34)(H,35,36)/b17-14+
• InChIKey: ABQAZBQJRSHKAJ-SAPNQHFASA-N
• XLogP: 6.95
• TPSA: 88.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 17
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.64
LogP ≤ 5	6.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[6-carboxy-2-[(E)-2-[2-(5-pyrrol-1-ylpentoxy)phenyl]ethenyl]hexyl]benzoic acid?

The IUPAC name of 4-[6-carboxy-2-[(E)-2-[2-(5-pyrrol-1-ylpentoxy)phenyl]ethenyl]hexyl]benzoic acid (CID 59210640) is 4-[6-carboxy-2-[(E)-2-[2-(5-pyrrol-1-ylpentoxy)phenyl]ethenyl]hexyl]benzoic acid.

What is the SMILES notation for 4-[6-carboxy-2-[(E)-2-[2-(5-pyrrol-1-ylpentoxy)phenyl]ethenyl]hexyl]benzoic acid?

The canonical SMILES for 4-[6-carboxy-2-[(E)-2-[2-(5-pyrrol-1-ylpentoxy)phenyl]ethenyl]hexyl]benzoic acid is O=C(O)CCCCC(/C=C/c1ccccc1OCCCCCn1cccc1)Cc1ccc(C(=O)O)cc1.

What is the InChIKey of 4-[6-carboxy-2-[(E)-2-[2-(5-pyrrol-1-ylpentoxy)phenyl]ethenyl]hexyl]benzoic acid?

The InChIKey is ABQAZBQJRSHKAJ-SAPNQHFASA-N. The full InChI is InChI=1S/C31H37NO5/c33-30(34)13-5-2-10-25(24-26-15-18-28(19-16-26)31(35)36)14-17-27-11-3-4-12-29(27)37-23-9-1-6-20-32-21-7-8-22-32/h3-4,7-8,11-12,14-19,21-22,25H,1-2,5-6,9-10,13,20,23-24H2,(H,33,34)(H,35,36)/b17-14+.

What are the key properties of 4-[6-carboxy-2-[(E)-2-[2-(5-pyrrol-1-ylpentoxy)phenyl]ethenyl]hexyl]benzoic acid?

4-[6-carboxy-2-[(E)-2-[2-(5-pyrrol-1-ylpentoxy)phenyl]ethenyl]hexyl]benzoic acid has a molecular weight of 503.64 g/mol, XLogP of 6.95, 17 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[6-carboxy-2-[(E)-2-[2-(5-pyrrol-1-ylpentoxy)phenyl]ethenyl]hexyl]benzoic acid is sourced from PubChem (CID 59210640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).