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

C38H39FO8 — CID 25192471

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

4-[3-[6-[3-(1,3-benzodioxol-5-yl)-5-(3-fluorophenyl)phenoxy]hexyl]-2-(2-carboxyethyl)phenoxy]butanoic acid (PubChem CID 25192471) has the molecular formula C38H39FO8 and a molecular weight of 642.72 g/mol. Its IUPAC name is 4-[3-[6-[3-(1,3-benzodioxol-5-yl)-5-(3-fluorophenyl)phenoxy]hexyl]-2-(2-carboxyethyl)phenoxy]butanoic acid.

Molecular Properties

• Compound Name: 4-[3-[6-[3-(1,3-benzodioxol-5-yl)-5-(3-fluorophenyl)phenoxy]hexyl]-2-(2-carboxyethyl)phenoxy]butanoic acid
• PubChem CID: 25192471
• Molecular Formula: C38H39FO8
• Molecular Weight: 642.72 g/mol
• Exact Mass: 642.26
• IUPAC Name: 4-[3-[6-[3-(1,3-benzodioxol-5-yl)-5-(3-fluorophenyl)phenoxy]hexyl]-2-(2-carboxyethyl)phenoxy]butanoic acid
• SMILES: O=C(O)CCCOc1cccc(CCCCCCOc2cc(-c3cccc(F)c3)cc(-c3ccc4c(c3)OCO4)c2)c1CCC(=O)O
• InChI: InChI=1S/C38H39FO8/c39-31-11-5-10-27(21-31)29-20-30(28-14-16-35-36(24-28)47-25-46-35)23-32(22-29)44-18-4-2-1-3-8-26-9-6-12-34(33(26)15-17-38(42)43)45-19-7-13-37(40)41/h5-6,9-12,14,16,20-24H,1-4,7-8,13,15,17-19,25H2,(H,40,41)(H,42,43)
• InChIKey: NMNJWRKGTYNGSA-UHFFFAOYSA-N
• XLogP: 8.33
• TPSA: 111.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 18
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	642.72
LogP ≤ 5	8.33
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-[3-[6-[3-(1,3-benzodioxol-5-yl)-5-(3-fluorophenyl)phenoxy]hexyl]-2-(2-carboxyethyl)phenoxy]butanoic acid?

The IUPAC name of 4-[3-[6-[3-(1,3-benzodioxol-5-yl)-5-(3-fluorophenyl)phenoxy]hexyl]-2-(2-carboxyethyl)phenoxy]butanoic acid (CID 25192471) is 4-[3-[6-[3-(1,3-benzodioxol-5-yl)-5-(3-fluorophenyl)phenoxy]hexyl]-2-(2-carboxyethyl)phenoxy]butanoic acid.

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

The canonical SMILES for 4-[3-[6-[3-(1,3-benzodioxol-5-yl)-5-(3-fluorophenyl)phenoxy]hexyl]-2-(2-carboxyethyl)phenoxy]butanoic acid is O=C(O)CCCOc1cccc(CCCCCCOc2cc(-c3cccc(F)c3)cc(-c3ccc4c(c3)OCO4)c2)c1CCC(=O)O.

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

The InChIKey is NMNJWRKGTYNGSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H39FO8/c39-31-11-5-10-27(21-31)29-20-30(28-14-16-35-36(24-28)47-25-46-35)23-32(22-29)44-18-4-2-1-3-8-26-9-6-12-34(33(26)15-17-38(42)43)45-19-7-13-37(40)41/h5-6,9-12,14,16,20-24H,1-4,7-8,13,15,17-19,25H2,(H,40,41)(H,42,43).

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

4-[3-[6-[3-(1,3-benzodioxol-5-yl)-5-(3-fluorophenyl)phenoxy]hexyl]-2-(2-carboxyethyl)phenoxy]butanoic acid has a molecular weight of 642.72 g/mol, XLogP of 8.33, 18 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[6-[3-(1,3-benzodioxol-5-yl)-5-(3-fluorophenyl)phenoxy]hexyl]-2-(2-carboxyethyl)phenoxy]butanoic acid is sourced from PubChem (CID 25192471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).