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

C33H33F2NO6 — CID 123608427

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

4-[1-(1-carboxyethyl)-2-[2-[4-[4-(2,3-difluorophenoxy)butoxy]phenyl]ethenyl]indol-3-yl]butanoic acid (PubChem CID 123608427) has the molecular formula C33H33F2NO6 and a molecular weight of 577.62 g/mol. Its IUPAC name is 4-[1-(1-carboxyethyl)-2-[2-[4-[4-(2,3-difluorophenoxy)butoxy]phenyl]ethenyl]indol-3-yl]butanoic acid.

Molecular Properties

• Compound Name: 4-[1-(1-carboxyethyl)-2-[2-[4-[4-(2,3-difluorophenoxy)butoxy]phenyl]ethenyl]indol-3-yl]butanoic acid
• PubChem CID: 123608427
• Molecular Formula: C33H33F2NO6
• Molecular Weight: 577.62 g/mol
• Exact Mass: 577.23
• IUPAC Name: 4-[1-(1-carboxyethyl)-2-[2-[4-[4-(2,3-difluorophenoxy)butoxy]phenyl]ethenyl]indol-3-yl]butanoic acid
• SMILES: CC(C(=O)O)n1c(C=Cc2ccc(OCCCCOc3cccc(F)c3F)cc2)c(CCCC(=O)O)c2ccccc21
• InChI: InChI=1S/C33H33F2NO6/c1-22(33(39)40)36-28-11-3-2-8-25(28)26(9-6-13-31(37)38)29(36)19-16-23-14-17-24(18-15-23)41-20-4-5-21-42-30-12-7-10-27(34)32(30)35/h2-3,7-8,10-12,14-19,22H,4-6,9,13,20-21H2,1H3,(H,37,38)(H,39,40)
• InChIKey: PPZAYCZZZMFQPZ-UHFFFAOYSA-N
• XLogP: 7.38
• 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	7.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 4-[1-(1-carboxyethyl)-2-[2-[4-[4-(2,3-difluorophenoxy)butoxy]phenyl]ethenyl]indol-3-yl]butanoic acid (CID 123608427) is 4-[1-(1-carboxyethyl)-2-[2-[4-[4-(2,3-difluorophenoxy)butoxy]phenyl]ethenyl]indol-3-yl]butanoic acid.

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

The canonical SMILES for 4-[1-(1-carboxyethyl)-2-[2-[4-[4-(2,3-difluorophenoxy)butoxy]phenyl]ethenyl]indol-3-yl]butanoic acid is CC(C(=O)O)n1c(C=Cc2ccc(OCCCCOc3cccc(F)c3F)cc2)c(CCCC(=O)O)c2ccccc21.

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

The InChIKey is PPZAYCZZZMFQPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33F2NO6/c1-22(33(39)40)36-28-11-3-2-8-25(28)26(9-6-13-31(37)38)29(36)19-16-23-14-17-24(18-15-23)41-20-4-5-21-42-30-12-7-10-27(34)32(30)35/h2-3,7-8,10-12,14-19,22H,4-6,9,13,20-21H2,1H3,(H,37,38)(H,39,40).

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

4-[1-(1-carboxyethyl)-2-[2-[4-[4-(2,3-difluorophenoxy)butoxy]phenyl]ethenyl]indol-3-yl]butanoic acid has a molecular weight of 577.62 g/mol, XLogP of 7.38, 15 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-(1-carboxyethyl)-2-[2-[4-[4-(2,3-difluorophenoxy)butoxy]phenyl]ethenyl]indol-3-yl]butanoic acid is sourced from PubChem (CID 123608427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).