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

C32H30F3NO6 — CID 68690095

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

4-[3-(carboxymethyl)-4-[2-[4-[4-(2,3,4-trifluorophenoxy)butoxy]phenyl]ethenyl]indol-1-yl]butanoic acid (PubChem CID 68690095) has the molecular formula C32H30F3NO6 and a molecular weight of 581.59 g/mol. Its IUPAC name is 4-[3-(carboxymethyl)-4-[2-[4-[4-(2,3,4-trifluorophenoxy)butoxy]phenyl]ethenyl]indol-1-yl]butanoic acid.

Molecular Properties

• Compound Name: 4-[3-(carboxymethyl)-4-[2-[4-[4-(2,3,4-trifluorophenoxy)butoxy]phenyl]ethenyl]indol-1-yl]butanoic acid
• PubChem CID: 68690095
• Molecular Formula: C32H30F3NO6
• Molecular Weight: 581.59 g/mol
• Exact Mass: 581.20
• IUPAC Name: 4-[3-(carboxymethyl)-4-[2-[4-[4-(2,3,4-trifluorophenoxy)butoxy]phenyl]ethenyl]indol-1-yl]butanoic acid
• SMILES: O=C(O)CCCn1cc(CC(=O)O)c2c(C=Cc3ccc(OCCCCOc4ccc(F)c(F)c4F)cc3)cccc21
• InChI: InChI=1S/C32H30F3NO6/c33-25-14-15-27(32(35)31(25)34)42-18-2-1-17-41-24-12-9-21(10-13-24)8-11-22-5-3-6-26-30(22)23(19-29(39)40)20-36(26)16-4-7-28(37)38/h3,5-6,8-15,20H,1-2,4,7,16-19H2,(H,37,38)(H,39,40)
• InChIKey: BAZDRWPVCVQNPM-UHFFFAOYSA-N
• XLogP: 6.96
• 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	581.59
LogP ≤ 5	6.96
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': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[3-(carboxymethyl)-4-[2-[4-[4-(2,3,4-trifluorophenoxy)butoxy]phenyl]ethenyl]indol-1-yl]butanoic acid?

The IUPAC name of 4-[3-(carboxymethyl)-4-[2-[4-[4-(2,3,4-trifluorophenoxy)butoxy]phenyl]ethenyl]indol-1-yl]butanoic acid (CID 68690095) is 4-[3-(carboxymethyl)-4-[2-[4-[4-(2,3,4-trifluorophenoxy)butoxy]phenyl]ethenyl]indol-1-yl]butanoic acid.

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

The canonical SMILES for 4-[3-(carboxymethyl)-4-[2-[4-[4-(2,3,4-trifluorophenoxy)butoxy]phenyl]ethenyl]indol-1-yl]butanoic acid is O=C(O)CCCn1cc(CC(=O)O)c2c(C=Cc3ccc(OCCCCOc4ccc(F)c(F)c4F)cc3)cccc21.

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

The InChIKey is BAZDRWPVCVQNPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30F3NO6/c33-25-14-15-27(32(35)31(25)34)42-18-2-1-17-41-24-12-9-21(10-13-24)8-11-22-5-3-6-26-30(22)23(19-29(39)40)20-36(26)16-4-7-28(37)38/h3,5-6,8-15,20H,1-2,4,7,16-19H2,(H,37,38)(H,39,40).

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

4-[3-(carboxymethyl)-4-[2-[4-[4-(2,3,4-trifluorophenoxy)butoxy]phenyl]ethenyl]indol-1-yl]butanoic acid has a molecular weight of 581.59 g/mol, XLogP of 6.96, 15 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-(carboxymethyl)-4-[2-[4-[4-(2,3,4-trifluorophenoxy)butoxy]phenyl]ethenyl]indol-1-yl]butanoic acid is sourced from PubChem (CID 68690095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).