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

C34H36F2O9 — CID 46929167

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

4-[3-[6-[3-acetyl-5-(2,2-difluoro-1,3-benzodioxol-5-yl)phenoxy]hexyl]-2-(2-carboxyethyl)phenoxy]butanoic acid (PubChem CID 46929167) has the molecular formula C34H36F2O9 and a molecular weight of 626.65 g/mol. Its IUPAC name is 4-[3-[6-[3-acetyl-5-(2,2-difluoro-1,3-benzodioxol-5-yl)phenoxy]hexyl]-2-(2-carboxyethyl)phenoxy]butanoic acid.

Molecular Properties

• Compound Name: 4-[3-[6-[3-acetyl-5-(2,2-difluoro-1,3-benzodioxol-5-yl)phenoxy]hexyl]-2-(2-carboxyethyl)phenoxy]butanoic acid
• PubChem CID: 46929167
• Molecular Formula: C34H36F2O9
• Molecular Weight: 626.65 g/mol
• Exact Mass: 626.23
• IUPAC Name: 4-[3-[6-[3-acetyl-5-(2,2-difluoro-1,3-benzodioxol-5-yl)phenoxy]hexyl]-2-(2-carboxyethyl)phenoxy]butanoic acid
• SMILES: CC(=O)c1cc(OCCCCCCc2cccc(OCCCC(=O)O)c2CCC(=O)O)cc(-c2ccc3c(c2)OC(F)(F)O3)c1
• InChI: InChI=1S/C34H36F2O9/c1-22(37)25-18-26(24-12-14-30-31(21-24)45-34(35,36)44-30)20-27(19-25)42-16-5-3-2-4-8-23-9-6-10-29(28(23)13-15-33(40)41)43-17-7-11-32(38)39/h6,9-10,12,14,18-21H,2-5,7-8,11,13,15-17H2,1H3,(H,38,39)(H,40,41)
• InChIKey: OQIXOJZOYXNRBI-UHFFFAOYSA-N
• XLogP: 7.32
• TPSA: 128.59 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	626.65
LogP ≤ 5	7.32
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-acetyl-5-(2,2-difluoro-1,3-benzodioxol-5-yl)phenoxy]hexyl]-2-(2-carboxyethyl)phenoxy]butanoic acid?

The IUPAC name of 4-[3-[6-[3-acetyl-5-(2,2-difluoro-1,3-benzodioxol-5-yl)phenoxy]hexyl]-2-(2-carboxyethyl)phenoxy]butanoic acid (CID 46929167) is 4-[3-[6-[3-acetyl-5-(2,2-difluoro-1,3-benzodioxol-5-yl)phenoxy]hexyl]-2-(2-carboxyethyl)phenoxy]butanoic acid.

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

The canonical SMILES for 4-[3-[6-[3-acetyl-5-(2,2-difluoro-1,3-benzodioxol-5-yl)phenoxy]hexyl]-2-(2-carboxyethyl)phenoxy]butanoic acid is CC(=O)c1cc(OCCCCCCc2cccc(OCCCC(=O)O)c2CCC(=O)O)cc(-c2ccc3c(c2)OC(F)(F)O3)c1.

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

The InChIKey is OQIXOJZOYXNRBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36F2O9/c1-22(37)25-18-26(24-12-14-30-31(21-24)45-34(35,36)44-30)20-27(19-25)42-16-5-3-2-4-8-23-9-6-10-29(28(23)13-15-33(40)41)43-17-7-11-32(38)39/h6,9-10,12,14,18-21H,2-5,7-8,11,13,15-17H2,1H3,(H,38,39)(H,40,41).

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

4-[3-[6-[3-acetyl-5-(2,2-difluoro-1,3-benzodioxol-5-yl)phenoxy]hexyl]-2-(2-carboxyethyl)phenoxy]butanoic acid has a molecular weight of 626.65 g/mol, XLogP of 7.32, 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-acetyl-5-(2,2-difluoro-1,3-benzodioxol-5-yl)phenoxy]hexyl]-2-(2-carboxyethyl)phenoxy]butanoic acid is sourced from PubChem (CID 46929167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).