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

C35H38N2O6 — CID 46888197

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

4-[2-(2-carboxyethyl)-3-[6-(3-phenyl-5-pyrimidin-5-ylphenoxy)hexyl]phenoxy]butanoic acid (PubChem CID 46888197) 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-phenyl-5-pyrimidin-5-ylphenoxy)hexyl]phenoxy]butanoic acid.

Molecular Properties

• Compound Name: 4-[2-(2-carboxyethyl)-3-[6-(3-phenyl-5-pyrimidin-5-ylphenoxy)hexyl]phenoxy]butanoic acid
• PubChem CID: 46888197
• Molecular Formula: C35H38N2O6
• Molecular Weight: 582.70 g/mol
• Exact Mass: 582.27
• IUPAC Name: 4-[2-(2-carboxyethyl)-3-[6-(3-phenyl-5-pyrimidin-5-ylphenoxy)hexyl]phenoxy]butanoic acid
• SMILES: O=C(O)CCCOc1cccc(CCCCCCOc2cc(-c3ccccc3)cc(-c3cncnc3)c2)c1CCC(=O)O
• InChI: InChI=1S/C35H38N2O6/c38-34(39)15-9-19-43-33-14-8-13-27(32(33)16-17-35(40)41)12-4-1-2-7-18-42-31-21-28(26-10-5-3-6-11-26)20-29(22-31)30-23-36-25-37-24-30/h3,5-6,8,10-11,13-14,20-25H,1-2,4,7,9,12,15-19H2,(H,38,39)(H,40,41)
• InChIKey: GRTVVRUMDLLTQV-UHFFFAOYSA-N
• XLogP: 7.25
• TPSA: 118.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 18
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.70
LogP ≤ 5	7.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2-carboxyethyl)-3-[6-(3-phenyl-5-pyrimidin-5-ylphenoxy)hexyl]phenoxy]butanoic acid?

The IUPAC name of 4-[2-(2-carboxyethyl)-3-[6-(3-phenyl-5-pyrimidin-5-ylphenoxy)hexyl]phenoxy]butanoic acid (CID 46888197) is 4-[2-(2-carboxyethyl)-3-[6-(3-phenyl-5-pyrimidin-5-ylphenoxy)hexyl]phenoxy]butanoic acid.

What is the SMILES notation for 4-[2-(2-carboxyethyl)-3-[6-(3-phenyl-5-pyrimidin-5-ylphenoxy)hexyl]phenoxy]butanoic acid?

The canonical SMILES for 4-[2-(2-carboxyethyl)-3-[6-(3-phenyl-5-pyrimidin-5-ylphenoxy)hexyl]phenoxy]butanoic acid is O=C(O)CCCOc1cccc(CCCCCCOc2cc(-c3ccccc3)cc(-c3cncnc3)c2)c1CCC(=O)O.

What is the InChIKey of 4-[2-(2-carboxyethyl)-3-[6-(3-phenyl-5-pyrimidin-5-ylphenoxy)hexyl]phenoxy]butanoic acid?

The InChIKey is GRTVVRUMDLLTQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H38N2O6/c38-34(39)15-9-19-43-33-14-8-13-27(32(33)16-17-35(40)41)12-4-1-2-7-18-42-31-21-28(26-10-5-3-6-11-26)20-29(22-31)30-23-36-25-37-24-30/h3,5-6,8,10-11,13-14,20-25H,1-2,4,7,9,12,15-19H2,(H,38,39)(H,40,41).

What are the key properties of 4-[2-(2-carboxyethyl)-3-[6-(3-phenyl-5-pyrimidin-5-ylphenoxy)hexyl]phenoxy]butanoic acid?

4-[2-(2-carboxyethyl)-3-[6-(3-phenyl-5-pyrimidin-5-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-phenyl-5-pyrimidin-5-ylphenoxy)hexyl]phenoxy]butanoic acid is sourced from PubChem (CID 46888197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).