4-[4-[2-[4-[4-(2-acetyl-5-fluorophenoxy)butoxy]phenyl]ethenyl]-3-(carboxymethyl)indol-1-yl]butanoic acid

C34H34FNO7 — CID 69379372

About 4-[4-[2-[4-[4-(2-acetyl-5-fluorophenoxy)butoxy]phenyl]ethenyl]-3-(carboxymethyl)indol-1-yl]butanoic acid

4-[4-[2-[4-[4-(2-acetyl-5-fluorophenoxy)butoxy]phenyl]ethenyl]-3-(carboxymethyl)indol-1-yl]butanoic acid (PubChem CID 69379372) has the molecular formula C34H34FNO7 and a molecular weight of 587.64 g/mol. Its IUPAC name is 4-[4-[2-[4-[4-(2-acetyl-5-fluorophenoxy)butoxy]phenyl]ethenyl]-3-(carboxymethyl)indol-1-yl]butanoic acid.

Molecular Properties

• Compound Name: 4-[4-[2-[4-[4-(2-acetyl-5-fluorophenoxy)butoxy]phenyl]ethenyl]-3-(carboxymethyl)indol-1-yl]butanoic acid
• PubChem CID: 69379372
• Molecular Formula: C34H34FNO7
• Molecular Weight: 587.64 g/mol
• Exact Mass: 587.23
• IUPAC Name: 4-[4-[2-[4-[4-(2-acetyl-5-fluorophenoxy)butoxy]phenyl]ethenyl]-3-(carboxymethyl)indol-1-yl]butanoic acid
• SMILES: CC(=O)c1ccc(F)cc1OCCCCOc1ccc(C=Cc2cccc3c2c(CC(=O)O)cn3CCCC(=O)O)cc1
• InChI: InChI=1S/C34H34FNO7/c1-23(37)29-16-13-27(35)21-31(29)43-19-3-2-18-42-28-14-10-24(11-15-28)9-12-25-6-4-7-30-34(25)26(20-33(40)41)22-36(30)17-5-8-32(38)39/h4,6-7,9-16,21-22H,2-3,5,8,17-20H2,1H3,(H,38,39)(H,40,41)
• InChIKey: GKWLQTFXHZWVAN-UHFFFAOYSA-N
• XLogP: 6.88
• TPSA: 115.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 16
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.64
LogP ≤ 5	6.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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-[4-[2-[4-[4-(2-acetyl-5-fluorophenoxy)butoxy]phenyl]ethenyl]-3-(carboxymethyl)indol-1-yl]butanoic acid?

The IUPAC name of 4-[4-[2-[4-[4-(2-acetyl-5-fluorophenoxy)butoxy]phenyl]ethenyl]-3-(carboxymethyl)indol-1-yl]butanoic acid (CID 69379372) is 4-[4-[2-[4-[4-(2-acetyl-5-fluorophenoxy)butoxy]phenyl]ethenyl]-3-(carboxymethyl)indol-1-yl]butanoic acid.

What is the SMILES notation for 4-[4-[2-[4-[4-(2-acetyl-5-fluorophenoxy)butoxy]phenyl]ethenyl]-3-(carboxymethyl)indol-1-yl]butanoic acid?

The canonical SMILES for 4-[4-[2-[4-[4-(2-acetyl-5-fluorophenoxy)butoxy]phenyl]ethenyl]-3-(carboxymethyl)indol-1-yl]butanoic acid is CC(=O)c1ccc(F)cc1OCCCCOc1ccc(C=Cc2cccc3c2c(CC(=O)O)cn3CCCC(=O)O)cc1.

What is the InChIKey of 4-[4-[2-[4-[4-(2-acetyl-5-fluorophenoxy)butoxy]phenyl]ethenyl]-3-(carboxymethyl)indol-1-yl]butanoic acid?

The InChIKey is GKWLQTFXHZWVAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34FNO7/c1-23(37)29-16-13-27(35)21-31(29)43-19-3-2-18-42-28-14-10-24(11-15-28)9-12-25-6-4-7-30-34(25)26(20-33(40)41)22-36(30)17-5-8-32(38)39/h4,6-7,9-16,21-22H,2-3,5,8,17-20H2,1H3,(H,38,39)(H,40,41).

What are the key properties of 4-[4-[2-[4-[4-(2-acetyl-5-fluorophenoxy)butoxy]phenyl]ethenyl]-3-(carboxymethyl)indol-1-yl]butanoic acid?

4-[4-[2-[4-[4-(2-acetyl-5-fluorophenoxy)butoxy]phenyl]ethenyl]-3-(carboxymethyl)indol-1-yl]butanoic acid has a molecular weight of 587.64 g/mol, XLogP of 6.88, 16 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[2-[4-[4-(2-acetyl-5-fluorophenoxy)butoxy]phenyl]ethenyl]-3-(carboxymethyl)indol-1-yl]butanoic acid is sourced from PubChem (CID 69379372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).