4-[3-[6-[3-(1,3-benzodioxol-5-yl)-5-thiophen-3-ylphenoxy]hexyl]-2-(2-carboxyethyl)phenoxy]butanoic acid

C36H38O8S — CID 25192022

About 4-[3-[6-[3-(1,3-benzodioxol-5-yl)-5-thiophen-3-ylphenoxy]hexyl]-2-(2-carboxyethyl)phenoxy]butanoic acid

4-[3-[6-[3-(1,3-benzodioxol-5-yl)-5-thiophen-3-ylphenoxy]hexyl]-2-(2-carboxyethyl)phenoxy]butanoic acid (PubChem CID 25192022) has the molecular formula C36H38O8S and a molecular weight of 630.76 g/mol. Its IUPAC name is 4-[3-[6-[3-(1,3-benzodioxol-5-yl)-5-thiophen-3-ylphenoxy]hexyl]-2-(2-carboxyethyl)phenoxy]butanoic acid.

Molecular Properties

• Compound Name: 4-[3-[6-[3-(1,3-benzodioxol-5-yl)-5-thiophen-3-ylphenoxy]hexyl]-2-(2-carboxyethyl)phenoxy]butanoic acid
• PubChem CID: 25192022
• Molecular Formula: C36H38O8S
• Molecular Weight: 630.76 g/mol
• Exact Mass: 630.23
• IUPAC Name: 4-[3-[6-[3-(1,3-benzodioxol-5-yl)-5-thiophen-3-ylphenoxy]hexyl]-2-(2-carboxyethyl)phenoxy]butanoic acid
• SMILES: O=C(O)CCCOc1cccc(CCCCCCOc2cc(-c3ccsc3)cc(-c3ccc4c(c3)OCO4)c2)c1CCC(=O)O
• InChI: InChI=1S/C36H38O8S/c37-35(38)10-6-17-42-32-9-5-8-25(31(32)12-14-36(39)40)7-3-1-2-4-16-41-30-20-28(19-29(21-30)27-15-18-45-23-27)26-11-13-33-34(22-26)44-24-43-33/h5,8-9,11,13,15,18-23H,1-4,6-7,10,12,14,16-17,24H2,(H,37,38)(H,39,40)
• InChIKey: SRPFDFNVILUDAI-UHFFFAOYSA-N
• XLogP: 8.25
• TPSA: 111.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 18
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	630.76
LogP ≤ 5	8.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[3-[6-[3-(1,3-benzodioxol-5-yl)-5-thiophen-3-ylphenoxy]hexyl]-2-(2-carboxyethyl)phenoxy]butanoic acid?

The IUPAC name of 4-[3-[6-[3-(1,3-benzodioxol-5-yl)-5-thiophen-3-ylphenoxy]hexyl]-2-(2-carboxyethyl)phenoxy]butanoic acid (CID 25192022) is 4-[3-[6-[3-(1,3-benzodioxol-5-yl)-5-thiophen-3-ylphenoxy]hexyl]-2-(2-carboxyethyl)phenoxy]butanoic acid.

What is the SMILES notation for 4-[3-[6-[3-(1,3-benzodioxol-5-yl)-5-thiophen-3-ylphenoxy]hexyl]-2-(2-carboxyethyl)phenoxy]butanoic acid?

The canonical SMILES for 4-[3-[6-[3-(1,3-benzodioxol-5-yl)-5-thiophen-3-ylphenoxy]hexyl]-2-(2-carboxyethyl)phenoxy]butanoic acid is O=C(O)CCCOc1cccc(CCCCCCOc2cc(-c3ccsc3)cc(-c3ccc4c(c3)OCO4)c2)c1CCC(=O)O.

What is the InChIKey of 4-[3-[6-[3-(1,3-benzodioxol-5-yl)-5-thiophen-3-ylphenoxy]hexyl]-2-(2-carboxyethyl)phenoxy]butanoic acid?

The InChIKey is SRPFDFNVILUDAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H38O8S/c37-35(38)10-6-17-42-32-9-5-8-25(31(32)12-14-36(39)40)7-3-1-2-4-16-41-30-20-28(19-29(21-30)27-15-18-45-23-27)26-11-13-33-34(22-26)44-24-43-33/h5,8-9,11,13,15,18-23H,1-4,6-7,10,12,14,16-17,24H2,(H,37,38)(H,39,40).

What are the key properties of 4-[3-[6-[3-(1,3-benzodioxol-5-yl)-5-thiophen-3-ylphenoxy]hexyl]-2-(2-carboxyethyl)phenoxy]butanoic acid?

4-[3-[6-[3-(1,3-benzodioxol-5-yl)-5-thiophen-3-ylphenoxy]hexyl]-2-(2-carboxyethyl)phenoxy]butanoic acid has a molecular weight of 630.76 g/mol, XLogP of 8.25, 18 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[6-[3-(1,3-benzodioxol-5-yl)-5-thiophen-3-ylphenoxy]hexyl]-2-(2-carboxyethyl)phenoxy]butanoic acid is sourced from PubChem (CID 25192022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).