4-[1-(carboxymethyl)-7-[2-[4-[4-(2,3-difluoro-4-methylphenoxy)butoxy]phenyl]ethenyl]indol-3-yl]butanoic acid

C33H33F2NO6 — CID 68692709

About 4-[1-(carboxymethyl)-7-[2-[4-[4-(2,3-difluoro-4-methylphenoxy)butoxy]phenyl]ethenyl]indol-3-yl]butanoic acid

4-[1-(carboxymethyl)-7-[2-[4-[4-(2,3-difluoro-4-methylphenoxy)butoxy]phenyl]ethenyl]indol-3-yl]butanoic acid (PubChem CID 68692709) has the molecular formula C33H33F2NO6 and a molecular weight of 577.62 g/mol. Its IUPAC name is 4-[1-(carboxymethyl)-7-[2-[4-[4-(2,3-difluoro-4-methylphenoxy)butoxy]phenyl]ethenyl]indol-3-yl]butanoic acid.

Molecular Properties

• Compound Name: 4-[1-(carboxymethyl)-7-[2-[4-[4-(2,3-difluoro-4-methylphenoxy)butoxy]phenyl]ethenyl]indol-3-yl]butanoic acid
• PubChem CID: 68692709
• Molecular Formula: C33H33F2NO6
• Molecular Weight: 577.62 g/mol
• Exact Mass: 577.23
• IUPAC Name: 4-[1-(carboxymethyl)-7-[2-[4-[4-(2,3-difluoro-4-methylphenoxy)butoxy]phenyl]ethenyl]indol-3-yl]butanoic acid
• SMILES: Cc1ccc(OCCCCOc2ccc(C=Cc3cccc4c(CCCC(=O)O)cn(CC(=O)O)c34)cc2)c(F)c1F
• InChI: InChI=1S/C33H33F2NO6/c1-22-10-17-28(32(35)31(22)34)42-19-3-2-18-41-26-15-12-23(13-16-26)11-14-24-6-4-8-27-25(7-5-9-29(37)38)20-36(33(24)27)21-30(39)40/h4,6,8,10-17,20H,2-3,5,7,9,18-19,21H2,1H3,(H,37,38)(H,39,40)
• InChIKey: UTPURQCFJYDBMD-UHFFFAOYSA-N
• XLogP: 7.13
• 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	577.62
LogP ≤ 5	7.13
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-[1-(carboxymethyl)-7-[2-[4-[4-(2,3-difluoro-4-methylphenoxy)butoxy]phenyl]ethenyl]indol-3-yl]butanoic acid?

The IUPAC name of 4-[1-(carboxymethyl)-7-[2-[4-[4-(2,3-difluoro-4-methylphenoxy)butoxy]phenyl]ethenyl]indol-3-yl]butanoic acid (CID 68692709) is 4-[1-(carboxymethyl)-7-[2-[4-[4-(2,3-difluoro-4-methylphenoxy)butoxy]phenyl]ethenyl]indol-3-yl]butanoic acid.

What is the SMILES notation for 4-[1-(carboxymethyl)-7-[2-[4-[4-(2,3-difluoro-4-methylphenoxy)butoxy]phenyl]ethenyl]indol-3-yl]butanoic acid?

The canonical SMILES for 4-[1-(carboxymethyl)-7-[2-[4-[4-(2,3-difluoro-4-methylphenoxy)butoxy]phenyl]ethenyl]indol-3-yl]butanoic acid is Cc1ccc(OCCCCOc2ccc(C=Cc3cccc4c(CCCC(=O)O)cn(CC(=O)O)c34)cc2)c(F)c1F.

What is the InChIKey of 4-[1-(carboxymethyl)-7-[2-[4-[4-(2,3-difluoro-4-methylphenoxy)butoxy]phenyl]ethenyl]indol-3-yl]butanoic acid?

The InChIKey is UTPURQCFJYDBMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33F2NO6/c1-22-10-17-28(32(35)31(22)34)42-19-3-2-18-41-26-15-12-23(13-16-26)11-14-24-6-4-8-27-25(7-5-9-29(37)38)20-36(33(24)27)21-30(39)40/h4,6,8,10-17,20H,2-3,5,7,9,18-19,21H2,1H3,(H,37,38)(H,39,40).

What are the key properties of 4-[1-(carboxymethyl)-7-[2-[4-[4-(2,3-difluoro-4-methylphenoxy)butoxy]phenyl]ethenyl]indol-3-yl]butanoic acid?

4-[1-(carboxymethyl)-7-[2-[4-[4-(2,3-difluoro-4-methylphenoxy)butoxy]phenyl]ethenyl]indol-3-yl]butanoic acid has a molecular weight of 577.62 g/mol, XLogP of 7.13, 15 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-(carboxymethyl)-7-[2-[4-[4-(2,3-difluoro-4-methylphenoxy)butoxy]phenyl]ethenyl]indol-3-yl]butanoic acid is sourced from PubChem (CID 68692709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).