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

C33H36N2O6S — CID 25192175

IUPAC4-[2-(2-carboxyethyl)-3-[6-(3-pyrimidin-5-yl-5-thiophen-3-ylphenoxy)hexyl]phenoxy]butanoic acid
SMILESO=C(O)CCCOc1cccc(CCCCCCOc2cc(-c3cncnc3)cc(-c3ccsc3)c2)c1CCC(=O)O
InChIInChI=1S/C33H36N2O6S/c36-32(37)10-6-15-41-31-9-5-8-24(30(31)11-12-33(38)39)7-3-1-2-4-14-40-29-18-26(25-13-16-42-22-25)17-27(19-29)28-20-34-23-35-21-28/h5,8-9,13,16-23H,1-4,6-7,10-12,14-15H2,(H,36,37)(H,38,39)
InChIKeyGEMDIBNHNZCBIC-UHFFFAOYSA-N
MW588.73 g/mol
LogP7.31
Rot. Bonds18

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

4-[2-(2-carboxyethyl)-3-[6-(3-pyrimidin-5-yl-5-thiophen-3-ylphenoxy)hexyl]phenoxy]butanoic acid (PubChem CID 25192175) has the molecular formula C33H36N2O6S and a molecular weight of 588.73 g/mol. Its IUPAC name is 4-[2-(2-carboxyethyl)-3-[6-(3-pyrimidin-5-yl-5-thiophen-3-ylphenoxy)hexyl]phenoxy]butanoic acid.

Molecular Properties

Compound Name4-[2-(2-carboxyethyl)-3-[6-(3-pyrimidin-5-yl-5-thiophen-3-ylphenoxy)hexyl]phenoxy]butanoic acid
PubChem CID25192175
Molecular FormulaC33H36N2O6S
Molecular Weight588.73 g/mol
Exact Mass588.23
IUPAC Name4-[2-(2-carboxyethyl)-3-[6-(3-pyrimidin-5-yl-5-thiophen-3-ylphenoxy)hexyl]phenoxy]butanoic acid
SMILESO=C(O)CCCOc1cccc(CCCCCCOc2cc(-c3cncnc3)cc(-c3ccsc3)c2)c1CCC(=O)O
InChIInChI=1S/C33H36N2O6S/c36-32(37)10-6-15-41-31-9-5-8-24(30(31)11-12-33(38)39)7-3-1-2-4-14-40-29-18-26(25-13-16-42-22-25)17-27(19-29)28-20-34-23-35-21-28/h5,8-9,13,16-23H,1-4,6-7,10-12,14-15H2,(H,36,37)(H,38,39)
InChIKeyGEMDIBNHNZCBIC-UHFFFAOYSA-N
XLogP7.31
TPSA118.84 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.73
LogP ≤ 57.31
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-[2-(2-carboxyethyl)-3-[6-(3-pyrimidin-5-yl-5-thiophen-3-ylphenoxy)hexyl]phenoxy]butanoic acid?
The IUPAC name of 4-[2-(2-carboxyethyl)-3-[6-(3-pyrimidin-5-yl-5-thiophen-3-ylphenoxy)hexyl]phenoxy]butanoic acid (CID 25192175) is 4-[2-(2-carboxyethyl)-3-[6-(3-pyrimidin-5-yl-5-thiophen-3-ylphenoxy)hexyl]phenoxy]butanoic acid.
What is the SMILES notation for 4-[2-(2-carboxyethyl)-3-[6-(3-pyrimidin-5-yl-5-thiophen-3-ylphenoxy)hexyl]phenoxy]butanoic acid?
The canonical SMILES for 4-[2-(2-carboxyethyl)-3-[6-(3-pyrimidin-5-yl-5-thiophen-3-ylphenoxy)hexyl]phenoxy]butanoic acid is O=C(O)CCCOc1cccc(CCCCCCOc2cc(-c3cncnc3)cc(-c3ccsc3)c2)c1CCC(=O)O.
What is the InChIKey of 4-[2-(2-carboxyethyl)-3-[6-(3-pyrimidin-5-yl-5-thiophen-3-ylphenoxy)hexyl]phenoxy]butanoic acid?
The InChIKey is GEMDIBNHNZCBIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36N2O6S/c36-32(37)10-6-15-41-31-9-5-8-24(30(31)11-12-33(38)39)7-3-1-2-4-14-40-29-18-26(25-13-16-42-22-25)17-27(19-29)28-20-34-23-35-21-28/h5,8-9,13,16-23H,1-4,6-7,10-12,14-15H2,(H,36,37)(H,38,39).
What are the key properties of 4-[2-(2-carboxyethyl)-3-[6-(3-pyrimidin-5-yl-5-thiophen-3-ylphenoxy)hexyl]phenoxy]butanoic acid?
4-[2-(2-carboxyethyl)-3-[6-(3-pyrimidin-5-yl-5-thiophen-3-ylphenoxy)hexyl]phenoxy]butanoic acid has a molecular weight of 588.73 g/mol, XLogP of 7.31, 18 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2-carboxyethyl)-3-[6-(3-pyrimidin-5-yl-5-thiophen-3-ylphenoxy)hexyl]phenoxy]butanoic acid is sourced from PubChem (CID 25192175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).