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

C33H34FNO6 — CID 68696349

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

4-[1-(carboxymethyl)-7-[2-[4-[4-(4-fluoro-2-methylphenoxy)butoxy]phenyl]ethenyl]indol-3-yl]butanoic acid (PubChem CID 68696349) has the molecular formula C33H34FNO6 and a molecular weight of 559.63 g/mol. Its IUPAC name is 4-[1-(carboxymethyl)-7-[2-[4-[4-(4-fluoro-2-methylphenoxy)butoxy]phenyl]ethenyl]indol-3-yl]butanoic acid.

Molecular Properties

• Compound Name: 4-[1-(carboxymethyl)-7-[2-[4-[4-(4-fluoro-2-methylphenoxy)butoxy]phenyl]ethenyl]indol-3-yl]butanoic acid
• PubChem CID: 68696349
• Molecular Formula: C33H34FNO6
• Molecular Weight: 559.63 g/mol
• Exact Mass: 559.24
• IUPAC Name: 4-[1-(carboxymethyl)-7-[2-[4-[4-(4-fluoro-2-methylphenoxy)butoxy]phenyl]ethenyl]indol-3-yl]butanoic acid
• SMILES: Cc1cc(F)ccc1OCCCCOc1ccc(C=Cc2cccc3c(CCCC(=O)O)cn(CC(=O)O)c23)cc1
• InChI: InChI=1S/C33H34FNO6/c1-23-20-27(34)14-17-30(23)41-19-3-2-18-40-28-15-11-24(12-16-28)10-13-25-6-4-8-29-26(7-5-9-31(36)37)21-35(33(25)29)22-32(38)39/h4,6,8,10-17,20-21H,2-3,5,7,9,18-19,22H2,1H3,(H,36,37)(H,38,39)
• InChIKey: QPMTZSMCWZQTHW-UHFFFAOYSA-N
• XLogP: 6.99
• TPSA: 97.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 15
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.63
LogP ≤ 5	6.99
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-(4-fluoro-2-methylphenoxy)butoxy]phenyl]ethenyl]indol-3-yl]butanoic acid?

The IUPAC name of 4-[1-(carboxymethyl)-7-[2-[4-[4-(4-fluoro-2-methylphenoxy)butoxy]phenyl]ethenyl]indol-3-yl]butanoic acid (CID 68696349) is 4-[1-(carboxymethyl)-7-[2-[4-[4-(4-fluoro-2-methylphenoxy)butoxy]phenyl]ethenyl]indol-3-yl]butanoic acid.

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

The canonical SMILES for 4-[1-(carboxymethyl)-7-[2-[4-[4-(4-fluoro-2-methylphenoxy)butoxy]phenyl]ethenyl]indol-3-yl]butanoic acid is Cc1cc(F)ccc1OCCCCOc1ccc(C=Cc2cccc3c(CCCC(=O)O)cn(CC(=O)O)c23)cc1.

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

The InChIKey is QPMTZSMCWZQTHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34FNO6/c1-23-20-27(34)14-17-30(23)41-19-3-2-18-40-28-15-11-24(12-16-28)10-13-25-6-4-8-29-26(7-5-9-31(36)37)21-35(33(25)29)22-32(38)39/h4,6,8,10-17,20-21H,2-3,5,7,9,18-19,22H2,1H3,(H,36,37)(H,38,39).

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

4-[1-(carboxymethyl)-7-[2-[4-[4-(4-fluoro-2-methylphenoxy)butoxy]phenyl]ethenyl]indol-3-yl]butanoic acid has a molecular weight of 559.63 g/mol, XLogP of 6.99, 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-(4-fluoro-2-methylphenoxy)butoxy]phenyl]ethenyl]indol-3-yl]butanoic acid is sourced from PubChem (CID 68696349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).