4-[2-(2-carboxyethyl)-3-[6-(3-phenyl-5-thiophen-3-ylphenoxy)hexyl]phenoxy]butanoic acid

C35H38O6S — CID 25192174

About 4-[2-(2-carboxyethyl)-3-[6-(3-phenyl-5-thiophen-3-ylphenoxy)hexyl]phenoxy]butanoic acid

4-[2-(2-carboxyethyl)-3-[6-(3-phenyl-5-thiophen-3-ylphenoxy)hexyl]phenoxy]butanoic acid (PubChem CID 25192174) has the molecular formula C35H38O6S and a molecular weight of 586.75 g/mol. Its IUPAC name is 4-[2-(2-carboxyethyl)-3-[6-(3-phenyl-5-thiophen-3-ylphenoxy)hexyl]phenoxy]butanoic acid.

Molecular Properties

• Compound Name: 4-[2-(2-carboxyethyl)-3-[6-(3-phenyl-5-thiophen-3-ylphenoxy)hexyl]phenoxy]butanoic acid
• PubChem CID: 25192174
• Molecular Formula: C35H38O6S
• Molecular Weight: 586.75 g/mol
• Exact Mass: 586.24
• IUPAC Name: 4-[2-(2-carboxyethyl)-3-[6-(3-phenyl-5-thiophen-3-ylphenoxy)hexyl]phenoxy]butanoic acid
• SMILES: O=C(O)CCCOc1cccc(CCCCCCOc2cc(-c3ccccc3)cc(-c3ccsc3)c2)c1CCC(=O)O
• InChI: InChI=1S/C35H38O6S/c36-34(37)15-9-20-41-33-14-8-13-27(32(33)16-17-35(38)39)12-4-1-2-7-19-40-31-23-29(26-10-5-3-6-11-26)22-30(24-31)28-18-21-42-25-28/h3,5-6,8,10-11,13-14,18,21-25H,1-2,4,7,9,12,15-17,19-20H2,(H,36,37)(H,38,39)
• InChIKey: YORKJPDVJIQBEW-UHFFFAOYSA-N
• XLogP: 8.52
• TPSA: 93.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 18
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.75
LogP ≤ 5	8.52
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-[2-(2-carboxyethyl)-3-[6-(3-phenyl-5-thiophen-3-ylphenoxy)hexyl]phenoxy]butanoic acid?

The IUPAC name of 4-[2-(2-carboxyethyl)-3-[6-(3-phenyl-5-thiophen-3-ylphenoxy)hexyl]phenoxy]butanoic acid (CID 25192174) is 4-[2-(2-carboxyethyl)-3-[6-(3-phenyl-5-thiophen-3-ylphenoxy)hexyl]phenoxy]butanoic acid.

What is the SMILES notation for 4-[2-(2-carboxyethyl)-3-[6-(3-phenyl-5-thiophen-3-ylphenoxy)hexyl]phenoxy]butanoic acid?

The canonical SMILES for 4-[2-(2-carboxyethyl)-3-[6-(3-phenyl-5-thiophen-3-ylphenoxy)hexyl]phenoxy]butanoic acid is O=C(O)CCCOc1cccc(CCCCCCOc2cc(-c3ccccc3)cc(-c3ccsc3)c2)c1CCC(=O)O.

What is the InChIKey of 4-[2-(2-carboxyethyl)-3-[6-(3-phenyl-5-thiophen-3-ylphenoxy)hexyl]phenoxy]butanoic acid?

The InChIKey is YORKJPDVJIQBEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H38O6S/c36-34(37)15-9-20-41-33-14-8-13-27(32(33)16-17-35(38)39)12-4-1-2-7-19-40-31-23-29(26-10-5-3-6-11-26)22-30(24-31)28-18-21-42-25-28/h3,5-6,8,10-11,13-14,18,21-25H,1-2,4,7,9,12,15-17,19-20H2,(H,36,37)(H,38,39).

What are the key properties of 4-[2-(2-carboxyethyl)-3-[6-(3-phenyl-5-thiophen-3-ylphenoxy)hexyl]phenoxy]butanoic acid?

4-[2-(2-carboxyethyl)-3-[6-(3-phenyl-5-thiophen-3-ylphenoxy)hexyl]phenoxy]butanoic acid has a molecular weight of 586.75 g/mol, XLogP of 8.52, 18 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-(2-carboxyethyl)-3-[6-(3-phenyl-5-thiophen-3-ylphenoxy)hexyl]phenoxy]butanoic acid is sourced from PubChem (CID 25192174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).