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

C35H38N2O6 — CID 25174150

IUPAC4-[2-(2-carboxyethyl)-3-[6-(3,5-dipyridin-4-ylphenoxy)hexyl]phenoxy]butanoic acid
SMILESO=C(O)CCCOc1cccc(CCCCCCOc2cc(-c3ccncc3)cc(-c3ccncc3)c2)c1CCC(=O)O
InChIInChI=1S/C35H38N2O6/c38-34(39)10-6-22-43-33-9-5-8-28(32(33)11-12-35(40)41)7-3-1-2-4-21-42-31-24-29(26-13-17-36-18-14-26)23-30(25-31)27-15-19-37-20-16-27/h5,8-9,13-20,23-25H,1-4,6-7,10-12,21-22H2,(H,38,39)(H,40,41)
InChIKeyHCBQJHASLYAXLH-UHFFFAOYSA-N
MW582.70 g/mol
LogP7.25
Rot. Bonds18

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

4-[2-(2-carboxyethyl)-3-[6-(3,5-dipyridin-4-ylphenoxy)hexyl]phenoxy]butanoic acid (PubChem CID 25174150) has the molecular formula C35H38N2O6 and a molecular weight of 582.70 g/mol. Its IUPAC name is 4-[2-(2-carboxyethyl)-3-[6-(3,5-dipyridin-4-ylphenoxy)hexyl]phenoxy]butanoic acid.

Molecular Properties

Compound Name4-[2-(2-carboxyethyl)-3-[6-(3,5-dipyridin-4-ylphenoxy)hexyl]phenoxy]butanoic acid
PubChem CID25174150
Molecular FormulaC35H38N2O6
Molecular Weight582.70 g/mol
Exact Mass582.27
IUPAC Name4-[2-(2-carboxyethyl)-3-[6-(3,5-dipyridin-4-ylphenoxy)hexyl]phenoxy]butanoic acid
SMILESO=C(O)CCCOc1cccc(CCCCCCOc2cc(-c3ccncc3)cc(-c3ccncc3)c2)c1CCC(=O)O
InChIInChI=1S/C35H38N2O6/c38-34(39)10-6-22-43-33-9-5-8-28(32(33)11-12-35(40)41)7-3-1-2-4-21-42-31-24-29(26-13-17-36-18-14-26)23-30(25-31)27-15-19-37-20-16-27/h5,8-9,13-20,23-25H,1-4,6-7,10-12,21-22H2,(H,38,39)(H,40,41)
InChIKeyHCBQJHASLYAXLH-UHFFFAOYSA-N
XLogP7.25
TPSA118.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.70
LogP ≤ 57.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-(3,5-dipyridin-4-ylphenoxy)hexyl]phenoxy]butanoic acid?
The IUPAC name of 4-[2-(2-carboxyethyl)-3-[6-(3,5-dipyridin-4-ylphenoxy)hexyl]phenoxy]butanoic acid (CID 25174150) is 4-[2-(2-carboxyethyl)-3-[6-(3,5-dipyridin-4-ylphenoxy)hexyl]phenoxy]butanoic acid.
What is the SMILES notation for 4-[2-(2-carboxyethyl)-3-[6-(3,5-dipyridin-4-ylphenoxy)hexyl]phenoxy]butanoic acid?
The canonical SMILES for 4-[2-(2-carboxyethyl)-3-[6-(3,5-dipyridin-4-ylphenoxy)hexyl]phenoxy]butanoic acid is O=C(O)CCCOc1cccc(CCCCCCOc2cc(-c3ccncc3)cc(-c3ccncc3)c2)c1CCC(=O)O.
What is the InChIKey of 4-[2-(2-carboxyethyl)-3-[6-(3,5-dipyridin-4-ylphenoxy)hexyl]phenoxy]butanoic acid?
The InChIKey is HCBQJHASLYAXLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H38N2O6/c38-34(39)10-6-22-43-33-9-5-8-28(32(33)11-12-35(40)41)7-3-1-2-4-21-42-31-24-29(26-13-17-36-18-14-26)23-30(25-31)27-15-19-37-20-16-27/h5,8-9,13-20,23-25H,1-4,6-7,10-12,21-22H2,(H,38,39)(H,40,41).
What are the key properties of 4-[2-(2-carboxyethyl)-3-[6-(3,5-dipyridin-4-ylphenoxy)hexyl]phenoxy]butanoic acid?
4-[2-(2-carboxyethyl)-3-[6-(3,5-dipyridin-4-ylphenoxy)hexyl]phenoxy]butanoic acid has a molecular weight of 582.70 g/mol, XLogP of 7.25, 18 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2-carboxyethyl)-3-[6-(3,5-dipyridin-4-ylphenoxy)hexyl]phenoxy]butanoic acid is sourced from PubChem (CID 25174150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).