4-[3-[6-[3,5-bis(2-fluoro-4-pyridinyl)phenoxy]hexyl]-2-(2-carboxyethyl)phenoxy]-4-[2-(2-carboxyethyl)-3-[6-(3,5-dipyridin-4-ylphenoxy)hexyl]phenoxy]butanoic acid

C66H66F2N4O10 — CID 91330839

About 4-[3-[6-[3,5-bis(2-fluoro-4-pyridinyl)phenoxy]hexyl]-2-(2-carboxyethyl)phenoxy]-4-[2-(2-carboxyethyl)-3-[6-(3,5-dipyridin-4-ylphenoxy)hexyl]phenoxy]butanoic acid

4-[3-[6-[3,5-bis(2-fluoro-4-pyridinyl)phenoxy]hexyl]-2-(2-carboxyethyl)phenoxy]-4-[2-(2-carboxyethyl)-3-[6-(3,5-dipyridin-4-ylphenoxy)hexyl]phenoxy]butanoic acid (PubChem CID 91330839) has the molecular formula C66H66F2N4O10 and a molecular weight of 1113.27 g/mol. Its IUPAC name is 4-[3-[6-[3,5-bis(2-fluoro-4-pyridinyl)phenoxy]hexyl]-2-(2-carboxyethyl)phenoxy]-4-[2-(2-carboxyethyl)-3-[6-(3,5-dipyridin-4-ylphenoxy)hexyl]phenoxy]butanoic acid.

Molecular Properties

• Compound Name: 4-[3-[6-[3,5-bis(2-fluoro-4-pyridinyl)phenoxy]hexyl]-2-(2-carboxyethyl)phenoxy]-4-[2-(2-carboxyethyl)-3-[6-(3,5-dipyridin-4-ylphenoxy)hexyl]phenoxy]butanoic acid
• PubChem CID: 91330839
• Molecular Formula: C66H66F2N4O10
• Molecular Weight: 1113.27 g/mol
• Exact Mass: 1112.47
• IUPAC Name: 4-[3-[6-[3,5-bis(2-fluoro-4-pyridinyl)phenoxy]hexyl]-2-(2-carboxyethyl)phenoxy]-4-[2-(2-carboxyethyl)-3-[6-(3,5-dipyridin-4-ylphenoxy)hexyl]phenoxy]butanoic acid
• SMILES: O=C(O)CCc1c(CCCCCCOc2cc(-c3ccncc3)cc(-c3ccncc3)c2)cccc1OC(CCC(=O)O)Oc1cccc(CCCCCCOc2cc(-c3ccnc(F)c3)cc(-c3ccnc(F)c3)c2)c1CCC(=O)O
• InChI: InChI=1S/C66H66F2N4O10/c67-61-43-49(27-33-71-61)53-38-54(50-28-34-72-62(68)44-50)42-56(41-53)80-36-8-4-2-6-12-48-14-10-16-60(58(48)18-20-64(75)76)82-66(22-21-65(77)78)81-59-15-9-13-47(57(59)17-19-63(73)74)11-5-1-3-7-35-79-55-39-51(45-23-29-69-30-24-45)37-52(40-55)46-25-31-70-32-26-46/h9-10,13-16,23-34,37-44,66H,1-8,11-12,17-22,35-36H2,(H,73,74)(H,75,76)(H,77,78)
• InChIKey: OBSWNHJINQMCLL-UHFFFAOYSA-N
• XLogP: 14.26
• TPSA: 200.38 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 33
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1113.27
LogP ≤ 5	14.26
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[3-[6-[3,5-bis(2-fluoro-4-pyridinyl)phenoxy]hexyl]-2-(2-carboxyethyl)phenoxy]-4-[2-(2-carboxyethyl)-3-[6-(3,5-dipyridin-4-ylphenoxy)hexyl]phenoxy]butanoic acid?

The IUPAC name of 4-[3-[6-[3,5-bis(2-fluoro-4-pyridinyl)phenoxy]hexyl]-2-(2-carboxyethyl)phenoxy]-4-[2-(2-carboxyethyl)-3-[6-(3,5-dipyridin-4-ylphenoxy)hexyl]phenoxy]butanoic acid (CID 91330839) is 4-[3-[6-[3,5-bis(2-fluoro-4-pyridinyl)phenoxy]hexyl]-2-(2-carboxyethyl)phenoxy]-4-[2-(2-carboxyethyl)-3-[6-(3,5-dipyridin-4-ylphenoxy)hexyl]phenoxy]butanoic acid.

What is the SMILES notation for 4-[3-[6-[3,5-bis(2-fluoro-4-pyridinyl)phenoxy]hexyl]-2-(2-carboxyethyl)phenoxy]-4-[2-(2-carboxyethyl)-3-[6-(3,5-dipyridin-4-ylphenoxy)hexyl]phenoxy]butanoic acid?

The canonical SMILES for 4-[3-[6-[3,5-bis(2-fluoro-4-pyridinyl)phenoxy]hexyl]-2-(2-carboxyethyl)phenoxy]-4-[2-(2-carboxyethyl)-3-[6-(3,5-dipyridin-4-ylphenoxy)hexyl]phenoxy]butanoic acid is O=C(O)CCc1c(CCCCCCOc2cc(-c3ccncc3)cc(-c3ccncc3)c2)cccc1OC(CCC(=O)O)Oc1cccc(CCCCCCOc2cc(-c3ccnc(F)c3)cc(-c3ccnc(F)c3)c2)c1CCC(=O)O.

What is the InChIKey of 4-[3-[6-[3,5-bis(2-fluoro-4-pyridinyl)phenoxy]hexyl]-2-(2-carboxyethyl)phenoxy]-4-[2-(2-carboxyethyl)-3-[6-(3,5-dipyridin-4-ylphenoxy)hexyl]phenoxy]butanoic acid?

The InChIKey is OBSWNHJINQMCLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H66F2N4O10/c67-61-43-49(27-33-71-61)53-38-54(50-28-34-72-62(68)44-50)42-56(41-53)80-36-8-4-2-6-12-48-14-10-16-60(58(48)18-20-64(75)76)82-66(22-21-65(77)78)81-59-15-9-13-47(57(59)17-19-63(73)74)11-5-1-3-7-35-79-55-39-51(45-23-29-69-30-24-45)37-52(40-55)46-25-31-70-32-26-46/h9-10,13-16,23-34,37-44,66H,1-8,11-12,17-22,35-36H2,(H,73,74)(H,75,76)(H,77,78).

What are the key properties of 4-[3-[6-[3,5-bis(2-fluoro-4-pyridinyl)phenoxy]hexyl]-2-(2-carboxyethyl)phenoxy]-4-[2-(2-carboxyethyl)-3-[6-(3,5-dipyridin-4-ylphenoxy)hexyl]phenoxy]butanoic acid?

4-[3-[6-[3,5-bis(2-fluoro-4-pyridinyl)phenoxy]hexyl]-2-(2-carboxyethyl)phenoxy]-4-[2-(2-carboxyethyl)-3-[6-(3,5-dipyridin-4-ylphenoxy)hexyl]phenoxy]butanoic acid has a molecular weight of 1113.27 g/mol, XLogP of 14.26, 33 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[6-[3,5-bis(2-fluoro-4-pyridinyl)phenoxy]hexyl]-2-(2-carboxyethyl)phenoxy]-4-[2-(2-carboxyethyl)-3-[6-(3,5-dipyridin-4-ylphenoxy)hexyl]phenoxy]butanoic acid is sourced from PubChem (CID 91330839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).