4-[2-(2-carboxyethyl)-3-[6-[(4,6-diphenyl-2-pyridinyl)oxy]hexyl]phenoxy]butanoic acid

C36H39NO6 — CID 23501721

IUPAC4-[2-(2-carboxyethyl)-3-[6-[(4,6-diphenyl-2-pyridinyl)oxy]hexyl]phenoxy]butanoic acid
SMILESO=C(O)CCCOc1cccc(CCCCCCOc2cc(-c3ccccc3)cc(-c3ccccc3)n2)c1CCC(=O)O
InChIInChI=1S/C36H39NO6/c38-35(39)20-12-24-42-33-19-11-18-28(31(33)21-22-36(40)41)15-5-1-2-10-23-43-34-26-30(27-13-6-3-7-14-27)25-32(37-34)29-16-8-4-9-17-29/h3-4,6-9,11,13-14,16-19,25-26H,1-2,5,10,12,15,20-24H2,(H,38,39)(H,40,41)
InChIKeyIQMZIBZJCFEUSM-UHFFFAOYSA-N
MW581.71 g/mol
LogP7.86
Rot. Bonds18

About 4-[2-(2-carboxyethyl)-3-[6-[(4,6-diphenyl-2-pyridinyl)oxy]hexyl]phenoxy]butanoic acid

4-[2-(2-carboxyethyl)-3-[6-[(4,6-diphenyl-2-pyridinyl)oxy]hexyl]phenoxy]butanoic acid (PubChem CID 23501721) has the molecular formula C36H39NO6 and a molecular weight of 581.71 g/mol. Its IUPAC name is 4-[2-(2-carboxyethyl)-3-[6-[(4,6-diphenyl-2-pyridinyl)oxy]hexyl]phenoxy]butanoic acid.

Molecular Properties

Compound Name4-[2-(2-carboxyethyl)-3-[6-[(4,6-diphenyl-2-pyridinyl)oxy]hexyl]phenoxy]butanoic acid
PubChem CID23501721
Molecular FormulaC36H39NO6
Molecular Weight581.71 g/mol
Exact Mass581.28
IUPAC Name4-[2-(2-carboxyethyl)-3-[6-[(4,6-diphenyl-2-pyridinyl)oxy]hexyl]phenoxy]butanoic acid
SMILESO=C(O)CCCOc1cccc(CCCCCCOc2cc(-c3ccccc3)cc(-c3ccccc3)n2)c1CCC(=O)O
InChIInChI=1S/C36H39NO6/c38-35(39)20-12-24-42-33-19-11-18-28(31(33)21-22-36(40)41)15-5-1-2-10-23-43-34-26-30(27-13-6-3-7-14-27)25-32(37-34)29-16-8-4-9-17-29/h3-4,6-9,11,13-14,16-19,25-26H,1-2,5,10,12,15,20-24H2,(H,38,39)(H,40,41)
InChIKeyIQMZIBZJCFEUSM-UHFFFAOYSA-N
XLogP7.86
TPSA105.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.71
LogP ≤ 57.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(2-carboxyethyl)-3-[6-[(4,6-diphenyl-2-pyridinyl)oxy]hexyl]phenoxy]butanoic acid?
The IUPAC name of 4-[2-(2-carboxyethyl)-3-[6-[(4,6-diphenyl-2-pyridinyl)oxy]hexyl]phenoxy]butanoic acid (CID 23501721) is 4-[2-(2-carboxyethyl)-3-[6-[(4,6-diphenyl-2-pyridinyl)oxy]hexyl]phenoxy]butanoic acid.
What is the SMILES notation for 4-[2-(2-carboxyethyl)-3-[6-[(4,6-diphenyl-2-pyridinyl)oxy]hexyl]phenoxy]butanoic acid?
The canonical SMILES for 4-[2-(2-carboxyethyl)-3-[6-[(4,6-diphenyl-2-pyridinyl)oxy]hexyl]phenoxy]butanoic acid is O=C(O)CCCOc1cccc(CCCCCCOc2cc(-c3ccccc3)cc(-c3ccccc3)n2)c1CCC(=O)O.
What is the InChIKey of 4-[2-(2-carboxyethyl)-3-[6-[(4,6-diphenyl-2-pyridinyl)oxy]hexyl]phenoxy]butanoic acid?
The InChIKey is IQMZIBZJCFEUSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H39NO6/c38-35(39)20-12-24-42-33-19-11-18-28(31(33)21-22-36(40)41)15-5-1-2-10-23-43-34-26-30(27-13-6-3-7-14-27)25-32(37-34)29-16-8-4-9-17-29/h3-4,6-9,11,13-14,16-19,25-26H,1-2,5,10,12,15,20-24H2,(H,38,39)(H,40,41).
What are the key properties of 4-[2-(2-carboxyethyl)-3-[6-[(4,6-diphenyl-2-pyridinyl)oxy]hexyl]phenoxy]butanoic acid?
4-[2-(2-carboxyethyl)-3-[6-[(4,6-diphenyl-2-pyridinyl)oxy]hexyl]phenoxy]butanoic acid has a molecular weight of 581.71 g/mol, XLogP of 7.86, 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-[(4,6-diphenyl-2-pyridinyl)oxy]hexyl]phenoxy]butanoic acid is sourced from PubChem (CID 23501721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).