4-[3-(carboxymethyl)-4-[(E)-2-[4-[4-(4-ethylphenoxy)butoxy]phenyl]ethenyl]indol-1-yl]butanoic acid

C34H37NO6 — CID 68692151

About 4-[3-(carboxymethyl)-4-[(E)-2-[4-[4-(4-ethylphenoxy)butoxy]phenyl]ethenyl]indol-1-yl]butanoic acid

4-[3-(carboxymethyl)-4-[(E)-2-[4-[4-(4-ethylphenoxy)butoxy]phenyl]ethenyl]indol-1-yl]butanoic acid (PubChem CID 68692151) has the molecular formula C34H37NO6 and a molecular weight of 555.67 g/mol. Its IUPAC name is 4-[3-(carboxymethyl)-4-[(E)-2-[4-[4-(4-ethylphenoxy)butoxy]phenyl]ethenyl]indol-1-yl]butanoic acid.

Molecular Properties

• Compound Name: 4-[3-(carboxymethyl)-4-[(E)-2-[4-[4-(4-ethylphenoxy)butoxy]phenyl]ethenyl]indol-1-yl]butanoic acid
• PubChem CID: 68692151
• Molecular Formula: C34H37NO6
• Molecular Weight: 555.67 g/mol
• Exact Mass: 555.26
• IUPAC Name: 4-[3-(carboxymethyl)-4-[(E)-2-[4-[4-(4-ethylphenoxy)butoxy]phenyl]ethenyl]indol-1-yl]butanoic acid
• SMILES: CCc1ccc(OCCCCOc2ccc(/C=C/c3cccc4c3c(CC(=O)O)cn4CCCC(=O)O)cc2)cc1
• InChI: InChI=1S/C34H37NO6/c1-2-25-11-16-29(17-12-25)40-21-3-4-22-41-30-18-13-26(14-19-30)10-15-27-7-5-8-31-34(27)28(23-33(38)39)24-35(31)20-6-9-32(36)37/h5,7-8,10-19,24H,2-4,6,9,20-23H2,1H3,(H,36,37)(H,38,39)/b15-10+
• InChIKey: PBTZRLJEQNUNLU-XNTDXEJSSA-N
• XLogP: 7.10
• TPSA: 97.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 16
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.67
LogP ≤ 5	7.10
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-[(E)-2-[4-[4-(4-ethylphenoxy)butoxy]phenyl]ethenyl]indol-1-yl]butanoic acid?

The IUPAC name of 4-[3-(carboxymethyl)-4-[(E)-2-[4-[4-(4-ethylphenoxy)butoxy]phenyl]ethenyl]indol-1-yl]butanoic acid (CID 68692151) is 4-[3-(carboxymethyl)-4-[(E)-2-[4-[4-(4-ethylphenoxy)butoxy]phenyl]ethenyl]indol-1-yl]butanoic acid.

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

The canonical SMILES for 4-[3-(carboxymethyl)-4-[(E)-2-[4-[4-(4-ethylphenoxy)butoxy]phenyl]ethenyl]indol-1-yl]butanoic acid is CCc1ccc(OCCCCOc2ccc(/C=C/c3cccc4c3c(CC(=O)O)cn4CCCC(=O)O)cc2)cc1.

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

The InChIKey is PBTZRLJEQNUNLU-XNTDXEJSSA-N. The full InChI is InChI=1S/C34H37NO6/c1-2-25-11-16-29(17-12-25)40-21-3-4-22-41-30-18-13-26(14-19-30)10-15-27-7-5-8-31-34(27)28(23-33(38)39)24-35(31)20-6-9-32(36)37/h5,7-8,10-19,24H,2-4,6,9,20-23H2,1H3,(H,36,37)(H,38,39)/b15-10+.

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

4-[3-(carboxymethyl)-4-[(E)-2-[4-[4-(4-ethylphenoxy)butoxy]phenyl]ethenyl]indol-1-yl]butanoic acid has a molecular weight of 555.67 g/mol, XLogP of 7.10, 16 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-(carboxymethyl)-4-[(E)-2-[4-[4-(4-ethylphenoxy)butoxy]phenyl]ethenyl]indol-1-yl]butanoic acid is sourced from PubChem (CID 68692151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).