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

C36H38FNO6 — CID 25191879

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

4-[2-(2-carboxyethyl)-3-[6-[3-(3-fluorophenyl)-5-pyridin-4-ylphenoxy]hexyl]phenoxy]butanoic acid (PubChem CID 25191879) has the molecular formula C36H38FNO6 and a molecular weight of 599.70 g/mol. Its IUPAC name is 4-[2-(2-carboxyethyl)-3-[6-[3-(3-fluorophenyl)-5-pyridin-4-ylphenoxy]hexyl]phenoxy]butanoic acid.

Molecular Properties

• Compound Name: 4-[2-(2-carboxyethyl)-3-[6-[3-(3-fluorophenyl)-5-pyridin-4-ylphenoxy]hexyl]phenoxy]butanoic acid
• PubChem CID: 25191879
• Molecular Formula: C36H38FNO6
• Molecular Weight: 599.70 g/mol
• Exact Mass: 599.27
• IUPAC Name: 4-[2-(2-carboxyethyl)-3-[6-[3-(3-fluorophenyl)-5-pyridin-4-ylphenoxy]hexyl]phenoxy]butanoic acid
• SMILES: O=C(O)CCCOc1cccc(CCCCCCOc2cc(-c3ccncc3)cc(-c3cccc(F)c3)c2)c1CCC(=O)O
• InChI: InChI=1S/C36H38FNO6/c37-31-11-5-10-28(23-31)30-22-29(26-16-18-38-19-17-26)24-32(25-30)43-20-4-2-1-3-8-27-9-6-12-34(33(27)14-15-36(41)42)44-21-7-13-35(39)40/h5-6,9-12,16-19,22-25H,1-4,7-8,13-15,20-21H2,(H,39,40)(H,41,42)
• InChIKey: MMQNTSKAYCJEQT-UHFFFAOYSA-N
• XLogP: 8.00
• TPSA: 105.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 18
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.70
LogP ≤ 5	8.00
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-(3-fluorophenyl)-5-pyridin-4-ylphenoxy]hexyl]phenoxy]butanoic acid?

The IUPAC name of 4-[2-(2-carboxyethyl)-3-[6-[3-(3-fluorophenyl)-5-pyridin-4-ylphenoxy]hexyl]phenoxy]butanoic acid (CID 25191879) is 4-[2-(2-carboxyethyl)-3-[6-[3-(3-fluorophenyl)-5-pyridin-4-ylphenoxy]hexyl]phenoxy]butanoic acid.

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

The canonical SMILES for 4-[2-(2-carboxyethyl)-3-[6-[3-(3-fluorophenyl)-5-pyridin-4-ylphenoxy]hexyl]phenoxy]butanoic acid is O=C(O)CCCOc1cccc(CCCCCCOc2cc(-c3ccncc3)cc(-c3cccc(F)c3)c2)c1CCC(=O)O.

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

The InChIKey is MMQNTSKAYCJEQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H38FNO6/c37-31-11-5-10-28(23-31)30-22-29(26-16-18-38-19-17-26)24-32(25-30)43-20-4-2-1-3-8-27-9-6-12-34(33(27)14-15-36(41)42)44-21-7-13-35(39)40/h5-6,9-12,16-19,22-25H,1-4,7-8,13-15,20-21H2,(H,39,40)(H,41,42).

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

4-[2-(2-carboxyethyl)-3-[6-[3-(3-fluorophenyl)-5-pyridin-4-ylphenoxy]hexyl]phenoxy]butanoic acid has a molecular weight of 599.70 g/mol, XLogP of 8.00, 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-(3-fluorophenyl)-5-pyridin-4-ylphenoxy]hexyl]phenoxy]butanoic acid is sourced from PubChem (CID 25191879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).