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

C36H38N2O8 — CID 25192176

IUPAC4-[3-[6-[3-(1,3-benzodioxol-5-yl)-5-pyrimidin-5-ylphenoxy]hexyl]-2-(2-carboxyethyl)phenoxy]butanoic acid
SMILESO=C(O)CCCOc1cccc(CCCCCCOc2cc(-c3cncnc3)cc(-c3ccc4c(c3)OCO4)c2)c1CCC(=O)O
InChIInChI=1S/C36H38N2O8/c39-35(40)10-6-16-44-32-9-5-8-25(31(32)12-14-36(41)42)7-3-1-2-4-15-43-30-18-27(17-28(19-30)29-21-37-23-38-22-29)26-11-13-33-34(20-26)46-24-45-33/h5,8-9,11,13,17-23H,1-4,6-7,10,12,14-16,24H2,(H,39,40)(H,41,42)
InChIKeyFRDONAYSGBGPJH-UHFFFAOYSA-N
MW626.71 g/mol
LogP6.98
Rot. Bonds18

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

4-[3-[6-[3-(1,3-benzodioxol-5-yl)-5-pyrimidin-5-ylphenoxy]hexyl]-2-(2-carboxyethyl)phenoxy]butanoic acid (PubChem CID 25192176) has the molecular formula C36H38N2O8 and a molecular weight of 626.71 g/mol. Its IUPAC name is 4-[3-[6-[3-(1,3-benzodioxol-5-yl)-5-pyrimidin-5-ylphenoxy]hexyl]-2-(2-carboxyethyl)phenoxy]butanoic acid.

Molecular Properties

Compound Name4-[3-[6-[3-(1,3-benzodioxol-5-yl)-5-pyrimidin-5-ylphenoxy]hexyl]-2-(2-carboxyethyl)phenoxy]butanoic acid
PubChem CID25192176
Molecular FormulaC36H38N2O8
Molecular Weight626.71 g/mol
Exact Mass626.26
IUPAC Name4-[3-[6-[3-(1,3-benzodioxol-5-yl)-5-pyrimidin-5-ylphenoxy]hexyl]-2-(2-carboxyethyl)phenoxy]butanoic acid
SMILESO=C(O)CCCOc1cccc(CCCCCCOc2cc(-c3cncnc3)cc(-c3ccc4c(c3)OCO4)c2)c1CCC(=O)O
InChIInChI=1S/C36H38N2O8/c39-35(40)10-6-16-44-32-9-5-8-25(31(32)12-14-36(41)42)7-3-1-2-4-15-43-30-18-27(17-28(19-30)29-21-37-23-38-22-29)26-11-13-33-34(20-26)46-24-45-33/h5,8-9,11,13,17-23H,1-4,6-7,10,12,14-16,24H2,(H,39,40)(H,41,42)
InChIKeyFRDONAYSGBGPJH-UHFFFAOYSA-N
XLogP6.98
TPSA137.30 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.71
LogP ≤ 56.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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-pyrimidin-5-ylphenoxy]hexyl]-2-(2-carboxyethyl)phenoxy]butanoic acid?
The IUPAC name of 4-[3-[6-[3-(1,3-benzodioxol-5-yl)-5-pyrimidin-5-ylphenoxy]hexyl]-2-(2-carboxyethyl)phenoxy]butanoic acid (CID 25192176) is 4-[3-[6-[3-(1,3-benzodioxol-5-yl)-5-pyrimidin-5-ylphenoxy]hexyl]-2-(2-carboxyethyl)phenoxy]butanoic acid.
What is the SMILES notation for 4-[3-[6-[3-(1,3-benzodioxol-5-yl)-5-pyrimidin-5-ylphenoxy]hexyl]-2-(2-carboxyethyl)phenoxy]butanoic acid?
The canonical SMILES for 4-[3-[6-[3-(1,3-benzodioxol-5-yl)-5-pyrimidin-5-ylphenoxy]hexyl]-2-(2-carboxyethyl)phenoxy]butanoic acid is O=C(O)CCCOc1cccc(CCCCCCOc2cc(-c3cncnc3)cc(-c3ccc4c(c3)OCO4)c2)c1CCC(=O)O.
What is the InChIKey of 4-[3-[6-[3-(1,3-benzodioxol-5-yl)-5-pyrimidin-5-ylphenoxy]hexyl]-2-(2-carboxyethyl)phenoxy]butanoic acid?
The InChIKey is FRDONAYSGBGPJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H38N2O8/c39-35(40)10-6-16-44-32-9-5-8-25(31(32)12-14-36(41)42)7-3-1-2-4-15-43-30-18-27(17-28(19-30)29-21-37-23-38-22-29)26-11-13-33-34(20-26)46-24-45-33/h5,8-9,11,13,17-23H,1-4,6-7,10,12,14-16,24H2,(H,39,40)(H,41,42).
What are the key properties of 4-[3-[6-[3-(1,3-benzodioxol-5-yl)-5-pyrimidin-5-ylphenoxy]hexyl]-2-(2-carboxyethyl)phenoxy]butanoic acid?
4-[3-[6-[3-(1,3-benzodioxol-5-yl)-5-pyrimidin-5-ylphenoxy]hexyl]-2-(2-carboxyethyl)phenoxy]butanoic acid has a molecular weight of 626.71 g/mol, XLogP of 6.98, 18 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[6-[3-(1,3-benzodioxol-5-yl)-5-pyrimidin-5-ylphenoxy]hexyl]-2-(2-carboxyethyl)phenoxy]butanoic acid is sourced from PubChem (CID 25192176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).