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

C36H40O7S — CID 46928987

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

4-[2-(2-carboxyethyl)-3-[6-(3-phenylmethoxy-5-thiophen-3-ylphenoxy)hexyl]phenoxy]butanoic acid (PubChem CID 46928987) has the molecular formula C36H40O7S and a molecular weight of 616.78 g/mol. Its IUPAC name is 4-[2-(2-carboxyethyl)-3-[6-(3-phenylmethoxy-5-thiophen-3-ylphenoxy)hexyl]phenoxy]butanoic acid.

Molecular Properties

• Compound Name: 4-[2-(2-carboxyethyl)-3-[6-(3-phenylmethoxy-5-thiophen-3-ylphenoxy)hexyl]phenoxy]butanoic acid
• PubChem CID: 46928987
• Molecular Formula: C36H40O7S
• Molecular Weight: 616.78 g/mol
• Exact Mass: 616.25
• IUPAC Name: 4-[2-(2-carboxyethyl)-3-[6-(3-phenylmethoxy-5-thiophen-3-ylphenoxy)hexyl]phenoxy]butanoic acid
• SMILES: O=C(O)CCCOc1cccc(CCCCCCOc2cc(OCc3ccccc3)cc(-c3ccsc3)c2)c1CCC(=O)O
• InChI: InChI=1S/C36H40O7S/c37-35(38)15-9-20-42-34-14-8-13-28(33(34)16-17-36(39)40)12-6-1-2-7-19-41-31-22-30(29-18-21-44-26-29)23-32(24-31)43-25-27-10-4-3-5-11-27/h3-5,8,10-11,13-14,18,21-24,26H,1-2,6-7,9,12,15-17,19-20,25H2,(H,37,38)(H,39,40)
• InChIKey: NXOSHHBTDPEIDH-UHFFFAOYSA-N
• XLogP: 8.44
• TPSA: 102.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 20
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	616.78
LogP ≤ 5	8.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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-phenylmethoxy-5-thiophen-3-ylphenoxy)hexyl]phenoxy]butanoic acid?

The IUPAC name of 4-[2-(2-carboxyethyl)-3-[6-(3-phenylmethoxy-5-thiophen-3-ylphenoxy)hexyl]phenoxy]butanoic acid (CID 46928987) is 4-[2-(2-carboxyethyl)-3-[6-(3-phenylmethoxy-5-thiophen-3-ylphenoxy)hexyl]phenoxy]butanoic acid.

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

The canonical SMILES for 4-[2-(2-carboxyethyl)-3-[6-(3-phenylmethoxy-5-thiophen-3-ylphenoxy)hexyl]phenoxy]butanoic acid is O=C(O)CCCOc1cccc(CCCCCCOc2cc(OCc3ccccc3)cc(-c3ccsc3)c2)c1CCC(=O)O.

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

The InChIKey is NXOSHHBTDPEIDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H40O7S/c37-35(38)15-9-20-42-34-14-8-13-28(33(34)16-17-36(39)40)12-6-1-2-7-19-41-31-22-30(29-18-21-44-26-29)23-32(24-31)43-25-27-10-4-3-5-11-27/h3-5,8,10-11,13-14,18,21-24,26H,1-2,6-7,9,12,15-17,19-20,25H2,(H,37,38)(H,39,40).

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

4-[2-(2-carboxyethyl)-3-[6-(3-phenylmethoxy-5-thiophen-3-ylphenoxy)hexyl]phenoxy]butanoic acid has a molecular weight of 616.78 g/mol, XLogP of 8.44, 20 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-(2-carboxyethyl)-3-[6-(3-phenylmethoxy-5-thiophen-3-ylphenoxy)hexyl]phenoxy]butanoic acid is sourced from PubChem (CID 46928987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).