4-[2-[2-[2-[4-[4-(4-fluorophenyl)piperazin-1-yl]butoxy]phenyl]ethyl]-7-oxoheptyl]benzoic acid

C36H45FN2O4 — CID 142049428

About 4-[2-[2-[2-[4-[4-(4-fluorophenyl)piperazin-1-yl]butoxy]phenyl]ethyl]-7-oxoheptyl]benzoic acid

4-[2-[2-[2-[4-[4-(4-fluorophenyl)piperazin-1-yl]butoxy]phenyl]ethyl]-7-oxoheptyl]benzoic acid (PubChem CID 142049428) has the molecular formula C36H45FN2O4 and a molecular weight of 588.76 g/mol. Its IUPAC name is 4-[2-[2-[2-[4-[4-(4-fluorophenyl)piperazin-1-yl]butoxy]phenyl]ethyl]-7-oxoheptyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[2-[2-[2-[4-[4-(4-fluorophenyl)piperazin-1-yl]butoxy]phenyl]ethyl]-7-oxoheptyl]benzoic acid
• PubChem CID: 142049428
• Molecular Formula: C36H45FN2O4
• Molecular Weight: 588.76 g/mol
• Exact Mass: 588.34
• IUPAC Name: 4-[2-[2-[2-[4-[4-(4-fluorophenyl)piperazin-1-yl]butoxy]phenyl]ethyl]-7-oxoheptyl]benzoic acid
• SMILES: O=CCCCCC(CCc1ccccc1OCCCCN1CCN(c2ccc(F)cc2)CC1)Cc1ccc(C(=O)O)cc1
• InChI: InChI=1S/C36H45FN2O4/c37-33-17-19-34(20-18-33)39-24-22-38(23-25-39)21-5-7-27-43-35-10-4-3-9-31(35)14-11-29(8-2-1-6-26-40)28-30-12-15-32(16-13-30)36(41)42/h3-4,9-10,12-13,15-20,26,29H,1-2,5-8,11,14,21-25,27-28H2,(H,41,42)
• InChIKey: DKYDCUVBBBLRFH-UHFFFAOYSA-N
• XLogP: 7.06
• TPSA: 70.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 18
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.76
LogP ≤ 5	7.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-[2-[4-[4-(4-fluorophenyl)piperazin-1-yl]butoxy]phenyl]ethyl]-7-oxoheptyl]benzoic acid?

The IUPAC name of 4-[2-[2-[2-[4-[4-(4-fluorophenyl)piperazin-1-yl]butoxy]phenyl]ethyl]-7-oxoheptyl]benzoic acid (CID 142049428) is 4-[2-[2-[2-[4-[4-(4-fluorophenyl)piperazin-1-yl]butoxy]phenyl]ethyl]-7-oxoheptyl]benzoic acid.

What is the SMILES notation for 4-[2-[2-[2-[4-[4-(4-fluorophenyl)piperazin-1-yl]butoxy]phenyl]ethyl]-7-oxoheptyl]benzoic acid?

The canonical SMILES for 4-[2-[2-[2-[4-[4-(4-fluorophenyl)piperazin-1-yl]butoxy]phenyl]ethyl]-7-oxoheptyl]benzoic acid is O=CCCCCC(CCc1ccccc1OCCCCN1CCN(c2ccc(F)cc2)CC1)Cc1ccc(C(=O)O)cc1.

What is the InChIKey of 4-[2-[2-[2-[4-[4-(4-fluorophenyl)piperazin-1-yl]butoxy]phenyl]ethyl]-7-oxoheptyl]benzoic acid?

The InChIKey is DKYDCUVBBBLRFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H45FN2O4/c37-33-17-19-34(20-18-33)39-24-22-38(23-25-39)21-5-7-27-43-35-10-4-3-9-31(35)14-11-29(8-2-1-6-26-40)28-30-12-15-32(16-13-30)36(41)42/h3-4,9-10,12-13,15-20,26,29H,1-2,5-8,11,14,21-25,27-28H2,(H,41,42).

What are the key properties of 4-[2-[2-[2-[4-[4-(4-fluorophenyl)piperazin-1-yl]butoxy]phenyl]ethyl]-7-oxoheptyl]benzoic acid?

4-[2-[2-[2-[4-[4-(4-fluorophenyl)piperazin-1-yl]butoxy]phenyl]ethyl]-7-oxoheptyl]benzoic acid has a molecular weight of 588.76 g/mol, XLogP of 7.06, 18 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[2-[2-[4-[4-(4-fluorophenyl)piperazin-1-yl]butoxy]phenyl]ethyl]-7-oxoheptyl]benzoic acid is sourced from PubChem (CID 142049428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).