4-[3-[6-[3-(1,3-benzodioxol-5-yl)-5-pyridin-4-ylphenoxy]hexyl]-2-(2-carboxyethyl)phenoxy]butanoic acid

C37H39NO8 — CID 25192023

IUPAC4-[3-[6-[3-(1,3-benzodioxol-5-yl)-5-pyridin-4-ylphenoxy]hexyl]-2-(2-carboxyethyl)phenoxy]butanoic acid
SMILESO=C(O)CCCOc1cccc(CCCCCCOc2cc(-c3ccncc3)cc(-c3ccc4c(c3)OCO4)c2)c1CCC(=O)O
InChIInChI=1S/C37H39NO8/c39-36(40)10-6-20-44-33-9-5-8-27(32(33)12-14-37(41)42)7-3-1-2-4-19-43-31-22-29(26-15-17-38-18-16-26)21-30(23-31)28-11-13-34-35(24-28)46-25-45-34/h5,8-9,11,13,15-18,21-24H,1-4,6-7,10,12,14,19-20,25H2,(H,39,40)(H,41,42)
InChIKeyVXGDUPPLBPSJJC-UHFFFAOYSA-N
MW625.72 g/mol
LogP7.59
Rot. Bonds18

About 4-[3-[6-[3-(1,3-benzodioxol-5-yl)-5-pyridin-4-ylphenoxy]hexyl]-2-(2-carboxyethyl)phenoxy]butanoic acid

4-[3-[6-[3-(1,3-benzodioxol-5-yl)-5-pyridin-4-ylphenoxy]hexyl]-2-(2-carboxyethyl)phenoxy]butanoic acid (PubChem CID 25192023) has the molecular formula C37H39NO8 and a molecular weight of 625.72 g/mol. Its IUPAC name is 4-[3-[6-[3-(1,3-benzodioxol-5-yl)-5-pyridin-4-ylphenoxy]hexyl]-2-(2-carboxyethyl)phenoxy]butanoic acid.

Molecular Properties

Compound Name4-[3-[6-[3-(1,3-benzodioxol-5-yl)-5-pyridin-4-ylphenoxy]hexyl]-2-(2-carboxyethyl)phenoxy]butanoic acid
PubChem CID25192023
Molecular FormulaC37H39NO8
Molecular Weight625.72 g/mol
Exact Mass625.27
IUPAC Name4-[3-[6-[3-(1,3-benzodioxol-5-yl)-5-pyridin-4-ylphenoxy]hexyl]-2-(2-carboxyethyl)phenoxy]butanoic acid
SMILESO=C(O)CCCOc1cccc(CCCCCCOc2cc(-c3ccncc3)cc(-c3ccc4c(c3)OCO4)c2)c1CCC(=O)O
InChIInChI=1S/C37H39NO8/c39-36(40)10-6-20-44-33-9-5-8-27(32(33)12-14-37(41)42)7-3-1-2-4-19-43-31-22-29(26-15-17-38-18-16-26)21-30(23-31)28-11-13-34-35(24-28)46-25-45-34/h5,8-9,11,13,15-18,21-24H,1-4,6-7,10,12,14,19-20,25H2,(H,39,40)(H,41,42)
InChIKeyVXGDUPPLBPSJJC-UHFFFAOYSA-N
XLogP7.59
TPSA124.41 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.72
LogP ≤ 57.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-[3-[6-[3-(1,3-benzodioxol-5-yl)-5-pyridin-4-ylphenoxy]hexyl]-2-(2-carboxyethyl)phenoxy]butanoic acid?
The IUPAC name of 4-[3-[6-[3-(1,3-benzodioxol-5-yl)-5-pyridin-4-ylphenoxy]hexyl]-2-(2-carboxyethyl)phenoxy]butanoic acid (CID 25192023) is 4-[3-[6-[3-(1,3-benzodioxol-5-yl)-5-pyridin-4-ylphenoxy]hexyl]-2-(2-carboxyethyl)phenoxy]butanoic acid.
What is the SMILES notation for 4-[3-[6-[3-(1,3-benzodioxol-5-yl)-5-pyridin-4-ylphenoxy]hexyl]-2-(2-carboxyethyl)phenoxy]butanoic acid?
The canonical SMILES for 4-[3-[6-[3-(1,3-benzodioxol-5-yl)-5-pyridin-4-ylphenoxy]hexyl]-2-(2-carboxyethyl)phenoxy]butanoic acid is O=C(O)CCCOc1cccc(CCCCCCOc2cc(-c3ccncc3)cc(-c3ccc4c(c3)OCO4)c2)c1CCC(=O)O.
What is the InChIKey of 4-[3-[6-[3-(1,3-benzodioxol-5-yl)-5-pyridin-4-ylphenoxy]hexyl]-2-(2-carboxyethyl)phenoxy]butanoic acid?
The InChIKey is VXGDUPPLBPSJJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H39NO8/c39-36(40)10-6-20-44-33-9-5-8-27(32(33)12-14-37(41)42)7-3-1-2-4-19-43-31-22-29(26-15-17-38-18-16-26)21-30(23-31)28-11-13-34-35(24-28)46-25-45-34/h5,8-9,11,13,15-18,21-24H,1-4,6-7,10,12,14,19-20,25H2,(H,39,40)(H,41,42).
What are the key properties of 4-[3-[6-[3-(1,3-benzodioxol-5-yl)-5-pyridin-4-ylphenoxy]hexyl]-2-(2-carboxyethyl)phenoxy]butanoic acid?
4-[3-[6-[3-(1,3-benzodioxol-5-yl)-5-pyridin-4-ylphenoxy]hexyl]-2-(2-carboxyethyl)phenoxy]butanoic acid has a molecular weight of 625.72 g/mol, XLogP of 7.59, 18 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[6-[3-(1,3-benzodioxol-5-yl)-5-pyridin-4-ylphenoxy]hexyl]-2-(2-carboxyethyl)phenoxy]butanoic acid is sourced from PubChem (CID 25192023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).