4-[3-[(4-carboxyphenyl)methyl]-5-(2-hexoxyphenyl)pent-4-enyl]benzoic acid

C32H36O5 — CID 68660820

About 4-[3-[(4-carboxyphenyl)methyl]-5-(2-hexoxyphenyl)pent-4-enyl]benzoic acid

4-[3-[(4-carboxyphenyl)methyl]-5-(2-hexoxyphenyl)pent-4-enyl]benzoic acid (PubChem CID 68660820) has the molecular formula C32H36O5 and a molecular weight of 500.64 g/mol. Its IUPAC name is 4-[3-[(4-carboxyphenyl)methyl]-5-(2-hexoxyphenyl)pent-4-enyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[3-[(4-carboxyphenyl)methyl]-5-(2-hexoxyphenyl)pent-4-enyl]benzoic acid
• PubChem CID: 68660820
• Molecular Formula: C32H36O5
• Molecular Weight: 500.64 g/mol
• Exact Mass: 500.26
• IUPAC Name: 4-[3-[(4-carboxyphenyl)methyl]-5-(2-hexoxyphenyl)pent-4-enyl]benzoic acid
• SMILES: CCCCCCOc1ccccc1C=CC(CCc1ccc(C(=O)O)cc1)Cc1ccc(C(=O)O)cc1
• InChI: InChI=1S/C32H36O5/c1-2-3-4-7-22-37-30-9-6-5-8-27(30)17-14-25(23-26-15-20-29(21-16-26)32(35)36)11-10-24-12-18-28(19-13-24)31(33)34/h5-6,8-9,12-21,25H,2-4,7,10-11,22-23H2,1H3,(H,33,34)(H,35,36)
• InChIKey: AJJQPIXYPPGGRU-UHFFFAOYSA-N
• XLogP: 7.55
• TPSA: 83.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 15
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	500.64
LogP ≤ 5	7.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[3-[(4-carboxyphenyl)methyl]-5-(2-hexoxyphenyl)pent-4-enyl]benzoic acid?

The IUPAC name of 4-[3-[(4-carboxyphenyl)methyl]-5-(2-hexoxyphenyl)pent-4-enyl]benzoic acid (CID 68660820) is 4-[3-[(4-carboxyphenyl)methyl]-5-(2-hexoxyphenyl)pent-4-enyl]benzoic acid.

What is the SMILES notation for 4-[3-[(4-carboxyphenyl)methyl]-5-(2-hexoxyphenyl)pent-4-enyl]benzoic acid?

The canonical SMILES for 4-[3-[(4-carboxyphenyl)methyl]-5-(2-hexoxyphenyl)pent-4-enyl]benzoic acid is CCCCCCOc1ccccc1C=CC(CCc1ccc(C(=O)O)cc1)Cc1ccc(C(=O)O)cc1.

What is the InChIKey of 4-[3-[(4-carboxyphenyl)methyl]-5-(2-hexoxyphenyl)pent-4-enyl]benzoic acid?

The InChIKey is AJJQPIXYPPGGRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36O5/c1-2-3-4-7-22-37-30-9-6-5-8-27(30)17-14-25(23-26-15-20-29(21-16-26)32(35)36)11-10-24-12-18-28(19-13-24)31(33)34/h5-6,8-9,12-21,25H,2-4,7,10-11,22-23H2,1H3,(H,33,34)(H,35,36).

What are the key properties of 4-[3-[(4-carboxyphenyl)methyl]-5-(2-hexoxyphenyl)pent-4-enyl]benzoic acid?

4-[3-[(4-carboxyphenyl)methyl]-5-(2-hexoxyphenyl)pent-4-enyl]benzoic acid has a molecular weight of 500.64 g/mol, XLogP of 7.55, 15 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[(4-carboxyphenyl)methyl]-5-(2-hexoxyphenyl)pent-4-enyl]benzoic acid is sourced from PubChem (CID 68660820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).