4-[2-(2-carboxyethyl)-3-[6-[3-[4-(dimethylamino)phenyl]-5-(4-fluoro-3-methylphenyl)phenoxy]hexyl]phenoxy]butanoic acid

C40H46FNO6 — CID 25192324

About 4-[2-(2-carboxyethyl)-3-[6-[3-[4-(dimethylamino)phenyl]-5-(4-fluoro-3-methylphenyl)phenoxy]hexyl]phenoxy]butanoic acid

4-[2-(2-carboxyethyl)-3-[6-[3-[4-(dimethylamino)phenyl]-5-(4-fluoro-3-methylphenyl)phenoxy]hexyl]phenoxy]butanoic acid (PubChem CID 25192324) has the molecular formula C40H46FNO6 and a molecular weight of 655.81 g/mol. Its IUPAC name is 4-[2-(2-carboxyethyl)-3-[6-[3-[4-(dimethylamino)phenyl]-5-(4-fluoro-3-methylphenyl)phenoxy]hexyl]phenoxy]butanoic acid.

Molecular Properties

• Compound Name: 4-[2-(2-carboxyethyl)-3-[6-[3-[4-(dimethylamino)phenyl]-5-(4-fluoro-3-methylphenyl)phenoxy]hexyl]phenoxy]butanoic acid
• PubChem CID: 25192324
• Molecular Formula: C40H46FNO6
• Molecular Weight: 655.81 g/mol
• Exact Mass: 655.33
• IUPAC Name: 4-[2-(2-carboxyethyl)-3-[6-[3-[4-(dimethylamino)phenyl]-5-(4-fluoro-3-methylphenyl)phenoxy]hexyl]phenoxy]butanoic acid
• SMILES: Cc1cc(-c2cc(OCCCCCCc3cccc(OCCCC(=O)O)c3CCC(=O)O)cc(-c3ccc(N(C)C)cc3)c2)ccc1F
• InChI: InChI=1S/C40H46FNO6/c1-28-24-31(16-20-37(28)41)33-25-32(29-14-17-34(18-15-29)42(2)3)26-35(27-33)47-22-7-5-4-6-10-30-11-8-12-38(36(30)19-21-40(45)46)48-23-9-13-39(43)44/h8,11-12,14-18,20,24-27H,4-7,9-10,13,19,21-23H2,1-3H3,(H,43,44)(H,45,46)
• InChIKey: WIEQUZWSBBKACU-UHFFFAOYSA-N
• XLogP: 8.98
• TPSA: 96.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 19
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	655.81
LogP ≤ 5	8.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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-[4-(dimethylamino)phenyl]-5-(4-fluoro-3-methylphenyl)phenoxy]hexyl]phenoxy]butanoic acid?

The IUPAC name of 4-[2-(2-carboxyethyl)-3-[6-[3-[4-(dimethylamino)phenyl]-5-(4-fluoro-3-methylphenyl)phenoxy]hexyl]phenoxy]butanoic acid (CID 25192324) is 4-[2-(2-carboxyethyl)-3-[6-[3-[4-(dimethylamino)phenyl]-5-(4-fluoro-3-methylphenyl)phenoxy]hexyl]phenoxy]butanoic acid.

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

The canonical SMILES for 4-[2-(2-carboxyethyl)-3-[6-[3-[4-(dimethylamino)phenyl]-5-(4-fluoro-3-methylphenyl)phenoxy]hexyl]phenoxy]butanoic acid is Cc1cc(-c2cc(OCCCCCCc3cccc(OCCCC(=O)O)c3CCC(=O)O)cc(-c3ccc(N(C)C)cc3)c2)ccc1F.

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

The InChIKey is WIEQUZWSBBKACU-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H46FNO6/c1-28-24-31(16-20-37(28)41)33-25-32(29-14-17-34(18-15-29)42(2)3)26-35(27-33)47-22-7-5-4-6-10-30-11-8-12-38(36(30)19-21-40(45)46)48-23-9-13-39(43)44/h8,11-12,14-18,20,24-27H,4-7,9-10,13,19,21-23H2,1-3H3,(H,43,44)(H,45,46).

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

4-[2-(2-carboxyethyl)-3-[6-[3-[4-(dimethylamino)phenyl]-5-(4-fluoro-3-methylphenyl)phenoxy]hexyl]phenoxy]butanoic acid has a molecular weight of 655.81 g/mol, XLogP of 8.98, 19 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-(2-carboxyethyl)-3-[6-[3-[4-(dimethylamino)phenyl]-5-(4-fluoro-3-methylphenyl)phenoxy]hexyl]phenoxy]butanoic acid is sourced from PubChem (CID 25192324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).