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

C34H37NO6S — CID 25191880

IUPAC4-[2-(2-carboxyethyl)-3-[6-(3-pyridin-4-yl-5-thiophen-3-ylphenoxy)hexyl]phenoxy]butanoic acid
SMILESO=C(O)CCCOc1cccc(CCCCCCOc2cc(-c3ccncc3)cc(-c3ccsc3)c2)c1CCC(=O)O
InChIInChI=1S/C34H37NO6S/c36-33(37)10-6-19-41-32-9-5-8-26(31(32)11-12-34(38)39)7-3-1-2-4-18-40-30-22-28(25-13-16-35-17-14-25)21-29(23-30)27-15-20-42-24-27/h5,8-9,13-17,20-24H,1-4,6-7,10-12,18-19H2,(H,36,37)(H,38,39)
InChIKeyFBSYEMBBPSTFMK-UHFFFAOYSA-N
MW587.74 g/mol
LogP7.92
Rot. Bonds18

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

4-[2-(2-carboxyethyl)-3-[6-(3-pyridin-4-yl-5-thiophen-3-ylphenoxy)hexyl]phenoxy]butanoic acid (PubChem CID 25191880) has the molecular formula C34H37NO6S and a molecular weight of 587.74 g/mol. Its IUPAC name is 4-[2-(2-carboxyethyl)-3-[6-(3-pyridin-4-yl-5-thiophen-3-ylphenoxy)hexyl]phenoxy]butanoic acid.

Molecular Properties

Compound Name4-[2-(2-carboxyethyl)-3-[6-(3-pyridin-4-yl-5-thiophen-3-ylphenoxy)hexyl]phenoxy]butanoic acid
PubChem CID25191880
Molecular FormulaC34H37NO6S
Molecular Weight587.74 g/mol
Exact Mass587.23
IUPAC Name4-[2-(2-carboxyethyl)-3-[6-(3-pyridin-4-yl-5-thiophen-3-ylphenoxy)hexyl]phenoxy]butanoic acid
SMILESO=C(O)CCCOc1cccc(CCCCCCOc2cc(-c3ccncc3)cc(-c3ccsc3)c2)c1CCC(=O)O
InChIInChI=1S/C34H37NO6S/c36-33(37)10-6-19-41-32-9-5-8-26(31(32)11-12-34(38)39)7-3-1-2-4-18-40-30-22-28(25-13-16-35-17-14-25)21-29(23-30)27-15-20-42-24-27/h5,8-9,13-17,20-24H,1-4,6-7,10-12,18-19H2,(H,36,37)(H,38,39)
InChIKeyFBSYEMBBPSTFMK-UHFFFAOYSA-N
XLogP7.92
TPSA105.95 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.74
LogP ≤ 57.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-[2-(2-carboxyethyl)-3-[6-(3-pyridin-4-yl-5-thiophen-3-ylphenoxy)hexyl]phenoxy]butanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2-carboxyethyl)-3-[6-(3-pyridin-4-yl-5-thiophen-3-ylphenoxy)hexyl]phenoxy]butanoic acid?
The IUPAC name of 4-[2-(2-carboxyethyl)-3-[6-(3-pyridin-4-yl-5-thiophen-3-ylphenoxy)hexyl]phenoxy]butanoic acid (CID 25191880) is 4-[2-(2-carboxyethyl)-3-[6-(3-pyridin-4-yl-5-thiophen-3-ylphenoxy)hexyl]phenoxy]butanoic acid.
What is the SMILES notation for 4-[2-(2-carboxyethyl)-3-[6-(3-pyridin-4-yl-5-thiophen-3-ylphenoxy)hexyl]phenoxy]butanoic acid?
The canonical SMILES for 4-[2-(2-carboxyethyl)-3-[6-(3-pyridin-4-yl-5-thiophen-3-ylphenoxy)hexyl]phenoxy]butanoic acid is O=C(O)CCCOc1cccc(CCCCCCOc2cc(-c3ccncc3)cc(-c3ccsc3)c2)c1CCC(=O)O.
What is the InChIKey of 4-[2-(2-carboxyethyl)-3-[6-(3-pyridin-4-yl-5-thiophen-3-ylphenoxy)hexyl]phenoxy]butanoic acid?
The InChIKey is FBSYEMBBPSTFMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H37NO6S/c36-33(37)10-6-19-41-32-9-5-8-26(31(32)11-12-34(38)39)7-3-1-2-4-18-40-30-22-28(25-13-16-35-17-14-25)21-29(23-30)27-15-20-42-24-27/h5,8-9,13-17,20-24H,1-4,6-7,10-12,18-19H2,(H,36,37)(H,38,39).
What are the key properties of 4-[2-(2-carboxyethyl)-3-[6-(3-pyridin-4-yl-5-thiophen-3-ylphenoxy)hexyl]phenoxy]butanoic acid?
4-[2-(2-carboxyethyl)-3-[6-(3-pyridin-4-yl-5-thiophen-3-ylphenoxy)hexyl]phenoxy]butanoic acid has a molecular weight of 587.74 g/mol, XLogP of 7.92, 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-pyridin-4-yl-5-thiophen-3-ylphenoxy)hexyl]phenoxy]butanoic acid is sourced from PubChem (CID 25191880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).