4-[3-(carboxymethyl)-4-[2-[4-[4-(4-fluoro-2,6-dimethylphenoxy)butoxy]phenyl]ethenyl]indol-1-yl]butanoic acid

C34H36FNO6 — CID 69378550

About 4-[3-(carboxymethyl)-4-[2-[4-[4-(4-fluoro-2,6-dimethylphenoxy)butoxy]phenyl]ethenyl]indol-1-yl]butanoic acid

4-[3-(carboxymethyl)-4-[2-[4-[4-(4-fluoro-2,6-dimethylphenoxy)butoxy]phenyl]ethenyl]indol-1-yl]butanoic acid (PubChem CID 69378550) has the molecular formula C34H36FNO6 and a molecular weight of 573.66 g/mol. Its IUPAC name is 4-[3-(carboxymethyl)-4-[2-[4-[4-(4-fluoro-2,6-dimethylphenoxy)butoxy]phenyl]ethenyl]indol-1-yl]butanoic acid.

Molecular Properties

• Compound Name: 4-[3-(carboxymethyl)-4-[2-[4-[4-(4-fluoro-2,6-dimethylphenoxy)butoxy]phenyl]ethenyl]indol-1-yl]butanoic acid
• PubChem CID: 69378550
• Molecular Formula: C34H36FNO6
• Molecular Weight: 573.66 g/mol
• Exact Mass: 573.25
• IUPAC Name: 4-[3-(carboxymethyl)-4-[2-[4-[4-(4-fluoro-2,6-dimethylphenoxy)butoxy]phenyl]ethenyl]indol-1-yl]butanoic acid
• SMILES: Cc1cc(F)cc(C)c1OCCCCOc1ccc(C=Cc2cccc3c2c(CC(=O)O)cn3CCCC(=O)O)cc1
• InChI: InChI=1S/C34H36FNO6/c1-23-19-28(35)20-24(2)34(23)42-18-4-3-17-41-29-14-11-25(12-15-29)10-13-26-7-5-8-30-33(26)27(21-32(39)40)22-36(30)16-6-9-31(37)38/h5,7-8,10-15,19-20,22H,3-4,6,9,16-18,21H2,1-2H3,(H,37,38)(H,39,40)
• InChIKey: JICOEPGKRNSEJX-UHFFFAOYSA-N
• XLogP: 7.30
• TPSA: 97.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 15
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.66
LogP ≤ 5	7.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[3-(carboxymethyl)-4-[2-[4-[4-(4-fluoro-2,6-dimethylphenoxy)butoxy]phenyl]ethenyl]indol-1-yl]butanoic acid?

The IUPAC name of 4-[3-(carboxymethyl)-4-[2-[4-[4-(4-fluoro-2,6-dimethylphenoxy)butoxy]phenyl]ethenyl]indol-1-yl]butanoic acid (CID 69378550) is 4-[3-(carboxymethyl)-4-[2-[4-[4-(4-fluoro-2,6-dimethylphenoxy)butoxy]phenyl]ethenyl]indol-1-yl]butanoic acid.

What is the SMILES notation for 4-[3-(carboxymethyl)-4-[2-[4-[4-(4-fluoro-2,6-dimethylphenoxy)butoxy]phenyl]ethenyl]indol-1-yl]butanoic acid?

The canonical SMILES for 4-[3-(carboxymethyl)-4-[2-[4-[4-(4-fluoro-2,6-dimethylphenoxy)butoxy]phenyl]ethenyl]indol-1-yl]butanoic acid is Cc1cc(F)cc(C)c1OCCCCOc1ccc(C=Cc2cccc3c2c(CC(=O)O)cn3CCCC(=O)O)cc1.

What is the InChIKey of 4-[3-(carboxymethyl)-4-[2-[4-[4-(4-fluoro-2,6-dimethylphenoxy)butoxy]phenyl]ethenyl]indol-1-yl]butanoic acid?

The InChIKey is JICOEPGKRNSEJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36FNO6/c1-23-19-28(35)20-24(2)34(23)42-18-4-3-17-41-29-14-11-25(12-15-29)10-13-26-7-5-8-30-33(26)27(21-32(39)40)22-36(30)16-6-9-31(37)38/h5,7-8,10-15,19-20,22H,3-4,6,9,16-18,21H2,1-2H3,(H,37,38)(H,39,40).

What are the key properties of 4-[3-(carboxymethyl)-4-[2-[4-[4-(4-fluoro-2,6-dimethylphenoxy)butoxy]phenyl]ethenyl]indol-1-yl]butanoic acid?

4-[3-(carboxymethyl)-4-[2-[4-[4-(4-fluoro-2,6-dimethylphenoxy)butoxy]phenyl]ethenyl]indol-1-yl]butanoic acid has a molecular weight of 573.66 g/mol, XLogP of 7.30, 15 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-(carboxymethyl)-4-[2-[4-[4-(4-fluoro-2,6-dimethylphenoxy)butoxy]phenyl]ethenyl]indol-1-yl]butanoic acid is sourced from PubChem (CID 69378550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).