4-[6-carboxy-2-[(E)-2-[2-[5-(4-methoxyanilino)pentoxy]phenyl]ethenyl]hexyl]benzoic acid

C34H41NO6 — CID 59210824

About 4-[6-carboxy-2-[(E)-2-[2-[5-(4-methoxyanilino)pentoxy]phenyl]ethenyl]hexyl]benzoic acid

4-[6-carboxy-2-[(E)-2-[2-[5-(4-methoxyanilino)pentoxy]phenyl]ethenyl]hexyl]benzoic acid (PubChem CID 59210824) has the molecular formula C34H41NO6 and a molecular weight of 559.70 g/mol. Its IUPAC name is 4-[6-carboxy-2-[(E)-2-[2-[5-(4-methoxyanilino)pentoxy]phenyl]ethenyl]hexyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[6-carboxy-2-[(E)-2-[2-[5-(4-methoxyanilino)pentoxy]phenyl]ethenyl]hexyl]benzoic acid
• PubChem CID: 59210824
• Molecular Formula: C34H41NO6
• Molecular Weight: 559.70 g/mol
• Exact Mass: 559.29
• IUPAC Name: 4-[6-carboxy-2-[(E)-2-[2-[5-(4-methoxyanilino)pentoxy]phenyl]ethenyl]hexyl]benzoic acid
• SMILES: COc1ccc(NCCCCCOc2ccccc2/C=C/C(CCCCC(=O)O)Cc2ccc(C(=O)O)cc2)cc1
• InChI: InChI=1S/C34H41NO6/c1-40-31-21-19-30(20-22-31)35-23-7-2-8-24-41-32-11-5-4-10-28(32)16-13-26(9-3-6-12-33(36)37)25-27-14-17-29(18-15-27)34(38)39/h4-5,10-11,13-22,26,35H,2-3,6-9,12,23-25H2,1H3,(H,36,37)(H,38,39)/b16-13+
• InChIKey: QMJUCYJXFOZPDM-DTQAZKPQSA-N
• XLogP: 7.57
• TPSA: 105.09 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 19
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.70
LogP ≤ 5	7.57
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'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-(4-methoxyanilino)pentoxy]phenyl]ethenyl]hexyl]benzoic acid?

The IUPAC name of 4-[6-carboxy-2-[(E)-2-[2-[5-(4-methoxyanilino)pentoxy]phenyl]ethenyl]hexyl]benzoic acid (CID 59210824) is 4-[6-carboxy-2-[(E)-2-[2-[5-(4-methoxyanilino)pentoxy]phenyl]ethenyl]hexyl]benzoic acid.

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

The canonical SMILES for 4-[6-carboxy-2-[(E)-2-[2-[5-(4-methoxyanilino)pentoxy]phenyl]ethenyl]hexyl]benzoic acid is COc1ccc(NCCCCCOc2ccccc2/C=C/C(CCCCC(=O)O)Cc2ccc(C(=O)O)cc2)cc1.

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

The InChIKey is QMJUCYJXFOZPDM-DTQAZKPQSA-N. The full InChI is InChI=1S/C34H41NO6/c1-40-31-21-19-30(20-22-31)35-23-7-2-8-24-41-32-11-5-4-10-28(32)16-13-26(9-3-6-12-33(36)37)25-27-14-17-29(18-15-27)34(38)39/h4-5,10-11,13-22,26,35H,2-3,6-9,12,23-25H2,1H3,(H,36,37)(H,38,39)/b16-13+.

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

4-[6-carboxy-2-[(E)-2-[2-[5-(4-methoxyanilino)pentoxy]phenyl]ethenyl]hexyl]benzoic acid has a molecular weight of 559.70 g/mol, XLogP of 7.57, 19 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[6-carboxy-2-[(E)-2-[2-[5-(4-methoxyanilino)pentoxy]phenyl]ethenyl]hexyl]benzoic acid is sourced from PubChem (CID 59210824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).