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

C34H36ClNO6S — CID 25192325

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

4-[2-(2-carboxyethyl)-3-[6-[3-(2-chloro-4-pyridinyl)-5-thiophen-3-ylphenoxy]hexyl]phenoxy]butanoic acid (PubChem CID 25192325) has the molecular formula C34H36ClNO6S and a molecular weight of 622.18 g/mol. Its IUPAC name is 4-[2-(2-carboxyethyl)-3-[6-[3-(2-chloro-4-pyridinyl)-5-thiophen-3-ylphenoxy]hexyl]phenoxy]butanoic acid.

Molecular Properties

• Compound Name: 4-[2-(2-carboxyethyl)-3-[6-[3-(2-chloro-4-pyridinyl)-5-thiophen-3-ylphenoxy]hexyl]phenoxy]butanoic acid
• PubChem CID: 25192325
• Molecular Formula: C34H36ClNO6S
• Molecular Weight: 622.18 g/mol
• Exact Mass: 621.20
• IUPAC Name: 4-[2-(2-carboxyethyl)-3-[6-[3-(2-chloro-4-pyridinyl)-5-thiophen-3-ylphenoxy]hexyl]phenoxy]butanoic acid
• SMILES: O=C(O)CCCOc1cccc(CCCCCCOc2cc(-c3ccsc3)cc(-c3ccnc(Cl)c3)c2)c1CCC(=O)O
• InChI: InChI=1S/C34H36ClNO6S/c35-32-22-25(13-15-36-32)27-19-28(26-14-18-43-23-26)21-29(20-27)41-16-4-2-1-3-7-24-8-5-9-31(30(24)11-12-34(39)40)42-17-6-10-33(37)38/h5,8-9,13-15,18-23H,1-4,6-7,10-12,16-17H2,(H,37,38)(H,39,40)
• InChIKey: SAYPBUCDBUCPFB-UHFFFAOYSA-N
• XLogP: 8.57
• TPSA: 105.95 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	622.18
LogP ≤ 5	8.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 4-[2-(2-carboxyethyl)-3-[6-[3-(2-chloro-4-pyridinyl)-5-thiophen-3-ylphenoxy]hexyl]phenoxy]butanoic acid (CID 25192325) is 4-[2-(2-carboxyethyl)-3-[6-[3-(2-chloro-4-pyridinyl)-5-thiophen-3-ylphenoxy]hexyl]phenoxy]butanoic acid.

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

The canonical SMILES for 4-[2-(2-carboxyethyl)-3-[6-[3-(2-chloro-4-pyridinyl)-5-thiophen-3-ylphenoxy]hexyl]phenoxy]butanoic acid is O=C(O)CCCOc1cccc(CCCCCCOc2cc(-c3ccsc3)cc(-c3ccnc(Cl)c3)c2)c1CCC(=O)O.

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

The InChIKey is SAYPBUCDBUCPFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36ClNO6S/c35-32-22-25(13-15-36-32)27-19-28(26-14-18-43-23-26)21-29(20-27)41-16-4-2-1-3-7-24-8-5-9-31(30(24)11-12-34(39)40)42-17-6-10-33(37)38/h5,8-9,13-15,18-23H,1-4,6-7,10-12,16-17H2,(H,37,38)(H,39,40).

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

4-[2-(2-carboxyethyl)-3-[6-[3-(2-chloro-4-pyridinyl)-5-thiophen-3-ylphenoxy]hexyl]phenoxy]butanoic acid has a molecular weight of 622.18 g/mol, XLogP of 8.57, 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-(2-chloro-4-pyridinyl)-5-thiophen-3-ylphenoxy]hexyl]phenoxy]butanoic acid is sourced from PubChem (CID 25192325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).