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

C35H36F2N2O6 — CID 25191878

IUPAC4-[3-[6-[3,5-bis(2-fluoro-4-pyridinyl)phenoxy]hexyl]-2-(2-carboxyethyl)phenoxy]butanoic acid
SMILESO=C(O)CCCOc1cccc(CCCCCCOc2cc(-c3ccnc(F)c3)cc(-c3ccnc(F)c3)c2)c1CCC(=O)O
InChIInChI=1S/C35H36F2N2O6/c36-32-22-25(13-15-38-32)27-19-28(26-14-16-39-33(37)23-26)21-29(20-27)44-17-4-2-1-3-7-24-8-5-9-31(30(24)11-12-35(42)43)45-18-6-10-34(40)41/h5,8-9,13-16,19-23H,1-4,6-7,10-12,17-18H2,(H,40,41)(H,42,43)
InChIKeyCGFVBKOEIDWPLK-UHFFFAOYSA-N
MW618.68 g/mol
LogP7.53
Rot. Bonds18

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

4-[3-[6-[3,5-bis(2-fluoro-4-pyridinyl)phenoxy]hexyl]-2-(2-carboxyethyl)phenoxy]butanoic acid (PubChem CID 25191878) has the molecular formula C35H36F2N2O6 and a molecular weight of 618.68 g/mol. Its IUPAC name is 4-[3-[6-[3,5-bis(2-fluoro-4-pyridinyl)phenoxy]hexyl]-2-(2-carboxyethyl)phenoxy]butanoic acid.

Molecular Properties

Compound Name4-[3-[6-[3,5-bis(2-fluoro-4-pyridinyl)phenoxy]hexyl]-2-(2-carboxyethyl)phenoxy]butanoic acid
PubChem CID25191878
Molecular FormulaC35H36F2N2O6
Molecular Weight618.68 g/mol
Exact Mass618.25
IUPAC Name4-[3-[6-[3,5-bis(2-fluoro-4-pyridinyl)phenoxy]hexyl]-2-(2-carboxyethyl)phenoxy]butanoic acid
SMILESO=C(O)CCCOc1cccc(CCCCCCOc2cc(-c3ccnc(F)c3)cc(-c3ccnc(F)c3)c2)c1CCC(=O)O
InChIInChI=1S/C35H36F2N2O6/c36-32-22-25(13-15-38-32)27-19-28(26-14-16-39-33(37)23-26)21-29(20-27)44-17-4-2-1-3-7-24-8-5-9-31(30(24)11-12-35(42)43)45-18-6-10-34(40)41/h5,8-9,13-16,19-23H,1-4,6-7,10-12,17-18H2,(H,40,41)(H,42,43)
InChIKeyCGFVBKOEIDWPLK-UHFFFAOYSA-N
XLogP7.53
TPSA118.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.68
LogP ≤ 57.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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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]butanoic acid?
The IUPAC name of 4-[3-[6-[3,5-bis(2-fluoro-4-pyridinyl)phenoxy]hexyl]-2-(2-carboxyethyl)phenoxy]butanoic acid (CID 25191878) is 4-[3-[6-[3,5-bis(2-fluoro-4-pyridinyl)phenoxy]hexyl]-2-(2-carboxyethyl)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]butanoic acid?
The canonical SMILES for 4-[3-[6-[3,5-bis(2-fluoro-4-pyridinyl)phenoxy]hexyl]-2-(2-carboxyethyl)phenoxy]butanoic acid is O=C(O)CCCOc1cccc(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]butanoic acid?
The InChIKey is CGFVBKOEIDWPLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H36F2N2O6/c36-32-22-25(13-15-38-32)27-19-28(26-14-16-39-33(37)23-26)21-29(20-27)44-17-4-2-1-3-7-24-8-5-9-31(30(24)11-12-35(42)43)45-18-6-10-34(40)41/h5,8-9,13-16,19-23H,1-4,6-7,10-12,17-18H2,(H,40,41)(H,42,43).
What are the key properties of 4-[3-[6-[3,5-bis(2-fluoro-4-pyridinyl)phenoxy]hexyl]-2-(2-carboxyethyl)phenoxy]butanoic acid?
4-[3-[6-[3,5-bis(2-fluoro-4-pyridinyl)phenoxy]hexyl]-2-(2-carboxyethyl)phenoxy]butanoic acid has a molecular weight of 618.68 g/mol, XLogP of 7.53, 18 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[6-[3,5-bis(2-fluoro-4-pyridinyl)phenoxy]hexyl]-2-(2-carboxyethyl)phenoxy]butanoic acid is sourced from PubChem (CID 25191878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).