4-[1-(carboxymethyl)-4-fluoro-2-methyl-7-[(E)-2-[4-[(E)-4-(2-methylphenoxy)but-2-enoxy]phenyl]ethenyl]indol-3-yl]butanoic acid

C34H34FNO6 — CID 68690312

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

4-[1-(carboxymethyl)-4-fluoro-2-methyl-7-[(E)-2-[4-[(E)-4-(2-methylphenoxy)but-2-enoxy]phenyl]ethenyl]indol-3-yl]butanoic acid (PubChem CID 68690312) has the molecular formula C34H34FNO6 and a molecular weight of 571.65 g/mol. Its IUPAC name is 4-[1-(carboxymethyl)-4-fluoro-2-methyl-7-[(E)-2-[4-[(E)-4-(2-methylphenoxy)but-2-enoxy]phenyl]ethenyl]indol-3-yl]butanoic acid.

Molecular Properties

• Compound Name: 4-[1-(carboxymethyl)-4-fluoro-2-methyl-7-[(E)-2-[4-[(E)-4-(2-methylphenoxy)but-2-enoxy]phenyl]ethenyl]indol-3-yl]butanoic acid
• PubChem CID: 68690312
• Molecular Formula: C34H34FNO6
• Molecular Weight: 571.65 g/mol
• Exact Mass: 571.24
• IUPAC Name: 4-[1-(carboxymethyl)-4-fluoro-2-methyl-7-[(E)-2-[4-[(E)-4-(2-methylphenoxy)but-2-enoxy]phenyl]ethenyl]indol-3-yl]butanoic acid
• SMILES: Cc1ccccc1OC/C=C/COc1ccc(/C=C/c2ccc(F)c3c(CCCC(=O)O)c(C)n(CC(=O)O)c23)cc1
• InChI: InChI=1S/C34H34FNO6/c1-23-8-3-4-10-30(23)42-21-6-5-20-41-27-17-13-25(14-18-27)12-15-26-16-19-29(35)33-28(9-7-11-31(37)38)24(2)36(34(26)33)22-32(39)40/h3-6,8,10,12-19H,7,9,11,20-22H2,1-2H3,(H,37,38)(H,39,40)/b6-5+,15-12+
• InChIKey: GBZAMDYMTDPGLL-VBDSQWIBSA-N
• XLogP: 7.07
• TPSA: 97.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.65
LogP ≤ 5	7.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[1-(carboxymethyl)-4-fluoro-2-methyl-7-[(E)-2-[4-[(E)-4-(2-methylphenoxy)but-2-enoxy]phenyl]ethenyl]indol-3-yl]butanoic acid?

The IUPAC name of 4-[1-(carboxymethyl)-4-fluoro-2-methyl-7-[(E)-2-[4-[(E)-4-(2-methylphenoxy)but-2-enoxy]phenyl]ethenyl]indol-3-yl]butanoic acid (CID 68690312) is 4-[1-(carboxymethyl)-4-fluoro-2-methyl-7-[(E)-2-[4-[(E)-4-(2-methylphenoxy)but-2-enoxy]phenyl]ethenyl]indol-3-yl]butanoic acid.

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

The canonical SMILES for 4-[1-(carboxymethyl)-4-fluoro-2-methyl-7-[(E)-2-[4-[(E)-4-(2-methylphenoxy)but-2-enoxy]phenyl]ethenyl]indol-3-yl]butanoic acid is Cc1ccccc1OC/C=C/COc1ccc(/C=C/c2ccc(F)c3c(CCCC(=O)O)c(C)n(CC(=O)O)c23)cc1.

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

The InChIKey is GBZAMDYMTDPGLL-VBDSQWIBSA-N. The full InChI is InChI=1S/C34H34FNO6/c1-23-8-3-4-10-30(23)42-21-6-5-20-41-27-17-13-25(14-18-27)12-15-26-16-19-29(35)33-28(9-7-11-31(37)38)24(2)36(34(26)33)22-32(39)40/h3-6,8,10,12-19H,7,9,11,20-22H2,1-2H3,(H,37,38)(H,39,40)/b6-5+,15-12+.

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

4-[1-(carboxymethyl)-4-fluoro-2-methyl-7-[(E)-2-[4-[(E)-4-(2-methylphenoxy)but-2-enoxy]phenyl]ethenyl]indol-3-yl]butanoic acid has a molecular weight of 571.65 g/mol, XLogP of 7.07, 14 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-(carboxymethyl)-4-fluoro-2-methyl-7-[(E)-2-[4-[(E)-4-(2-methylphenoxy)but-2-enoxy]phenyl]ethenyl]indol-3-yl]butanoic acid is sourced from PubChem (CID 68690312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).