4-[6-carboxy-2-[2-[2-[5-(4-phenylpiperazin-1-yl)pentoxy]phenyl]ethyl]hexyl]benzoic acid

C37H48N2O5 — CID 59210772

About 4-[6-carboxy-2-[2-[2-[5-(4-phenylpiperazin-1-yl)pentoxy]phenyl]ethyl]hexyl]benzoic acid

4-[6-carboxy-2-[2-[2-[5-(4-phenylpiperazin-1-yl)pentoxy]phenyl]ethyl]hexyl]benzoic acid (PubChem CID 59210772) has the molecular formula C37H48N2O5 and a molecular weight of 600.80 g/mol. Its IUPAC name is 4-[6-carboxy-2-[2-[2-[5-(4-phenylpiperazin-1-yl)pentoxy]phenyl]ethyl]hexyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[6-carboxy-2-[2-[2-[5-(4-phenylpiperazin-1-yl)pentoxy]phenyl]ethyl]hexyl]benzoic acid
• PubChem CID: 59210772
• Molecular Formula: C37H48N2O5
• Molecular Weight: 600.80 g/mol
• Exact Mass: 600.36
• IUPAC Name: 4-[6-carboxy-2-[2-[2-[5-(4-phenylpiperazin-1-yl)pentoxy]phenyl]ethyl]hexyl]benzoic acid
• SMILES: O=C(O)CCCCC(CCc1ccccc1OCCCCCN1CCN(c2ccccc2)CC1)Cc1ccc(C(=O)O)cc1
• InChI: InChI=1S/C37H48N2O5/c40-36(41)16-8-5-11-30(29-31-18-21-33(22-19-31)37(42)43)17-20-32-12-6-7-15-35(32)44-28-10-2-9-23-38-24-26-39(27-25-38)34-13-3-1-4-14-34/h1,3-4,6-7,12-15,18-19,21-22,30H,2,5,8-11,16-17,20,23-29H2,(H,40,41)(H,42,43)
• InChIKey: XUNHIBVGLAMQGI-UHFFFAOYSA-N
• XLogP: 7.19
• TPSA: 90.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 19
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.80
LogP ≤ 5	7.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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-[2-[2-[5-(4-phenylpiperazin-1-yl)pentoxy]phenyl]ethyl]hexyl]benzoic acid?

The IUPAC name of 4-[6-carboxy-2-[2-[2-[5-(4-phenylpiperazin-1-yl)pentoxy]phenyl]ethyl]hexyl]benzoic acid (CID 59210772) is 4-[6-carboxy-2-[2-[2-[5-(4-phenylpiperazin-1-yl)pentoxy]phenyl]ethyl]hexyl]benzoic acid.

What is the SMILES notation for 4-[6-carboxy-2-[2-[2-[5-(4-phenylpiperazin-1-yl)pentoxy]phenyl]ethyl]hexyl]benzoic acid?

The canonical SMILES for 4-[6-carboxy-2-[2-[2-[5-(4-phenylpiperazin-1-yl)pentoxy]phenyl]ethyl]hexyl]benzoic acid is O=C(O)CCCCC(CCc1ccccc1OCCCCCN1CCN(c2ccccc2)CC1)Cc1ccc(C(=O)O)cc1.

What is the InChIKey of 4-[6-carboxy-2-[2-[2-[5-(4-phenylpiperazin-1-yl)pentoxy]phenyl]ethyl]hexyl]benzoic acid?

The InChIKey is XUNHIBVGLAMQGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H48N2O5/c40-36(41)16-8-5-11-30(29-31-18-21-33(22-19-31)37(42)43)17-20-32-12-6-7-15-35(32)44-28-10-2-9-23-38-24-26-39(27-25-38)34-13-3-1-4-14-34/h1,3-4,6-7,12-15,18-19,21-22,30H,2,5,8-11,16-17,20,23-29H2,(H,40,41)(H,42,43).

What are the key properties of 4-[6-carboxy-2-[2-[2-[5-(4-phenylpiperazin-1-yl)pentoxy]phenyl]ethyl]hexyl]benzoic acid?

4-[6-carboxy-2-[2-[2-[5-(4-phenylpiperazin-1-yl)pentoxy]phenyl]ethyl]hexyl]benzoic acid has a molecular weight of 600.80 g/mol, XLogP of 7.19, 19 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[6-carboxy-2-[2-[2-[5-(4-phenylpiperazin-1-yl)pentoxy]phenyl]ethyl]hexyl]benzoic acid is sourced from PubChem (CID 59210772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).