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

C32H32FNO6 — CID 68691107

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

4-[1-(carboxymethyl)-7-[2-[4-[4-(4-fluorophenoxy)butoxy]phenyl]ethenyl]indol-3-yl]butanoic acid (PubChem CID 68691107) has the molecular formula C32H32FNO6 and a molecular weight of 545.61 g/mol. Its IUPAC name is 4-[1-(carboxymethyl)-7-[2-[4-[4-(4-fluorophenoxy)butoxy]phenyl]ethenyl]indol-3-yl]butanoic acid.

Molecular Properties

• Compound Name: 4-[1-(carboxymethyl)-7-[2-[4-[4-(4-fluorophenoxy)butoxy]phenyl]ethenyl]indol-3-yl]butanoic acid
• PubChem CID: 68691107
• Molecular Formula: C32H32FNO6
• Molecular Weight: 545.61 g/mol
• Exact Mass: 545.22
• IUPAC Name: 4-[1-(carboxymethyl)-7-[2-[4-[4-(4-fluorophenoxy)butoxy]phenyl]ethenyl]indol-3-yl]butanoic acid
• SMILES: O=C(O)CCCc1cn(CC(=O)O)c2c(C=Cc3ccc(OCCCCOc4ccc(F)cc4)cc3)cccc12
• InChI: InChI=1S/C32H32FNO6/c33-26-13-17-28(18-14-26)40-20-2-1-19-39-27-15-10-23(11-16-27)9-12-24-5-3-7-29-25(6-4-8-30(35)36)21-34(32(24)29)22-31(37)38/h3,5,7,9-18,21H,1-2,4,6,8,19-20,22H2,(H,35,36)(H,37,38)
• InChIKey: VBCQHOYIQQWINY-UHFFFAOYSA-N
• XLogP: 6.68
• TPSA: 97.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 15
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.61
LogP ≤ 5	6.68
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-fluorophenoxy)butoxy]phenyl]ethenyl]indol-3-yl]butanoic acid?

The IUPAC name of 4-[1-(carboxymethyl)-7-[2-[4-[4-(4-fluorophenoxy)butoxy]phenyl]ethenyl]indol-3-yl]butanoic acid (CID 68691107) is 4-[1-(carboxymethyl)-7-[2-[4-[4-(4-fluorophenoxy)butoxy]phenyl]ethenyl]indol-3-yl]butanoic acid.

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

The canonical SMILES for 4-[1-(carboxymethyl)-7-[2-[4-[4-(4-fluorophenoxy)butoxy]phenyl]ethenyl]indol-3-yl]butanoic acid is O=C(O)CCCc1cn(CC(=O)O)c2c(C=Cc3ccc(OCCCCOc4ccc(F)cc4)cc3)cccc12.

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

The InChIKey is VBCQHOYIQQWINY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32FNO6/c33-26-13-17-28(18-14-26)40-20-2-1-19-39-27-15-10-23(11-16-27)9-12-24-5-3-7-29-25(6-4-8-30(35)36)21-34(32(24)29)22-31(37)38/h3,5,7,9-18,21H,1-2,4,6,8,19-20,22H2,(H,35,36)(H,37,38).

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

4-[1-(carboxymethyl)-7-[2-[4-[4-(4-fluorophenoxy)butoxy]phenyl]ethenyl]indol-3-yl]butanoic acid has a molecular weight of 545.61 g/mol, XLogP of 6.68, 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-fluorophenoxy)butoxy]phenyl]ethenyl]indol-3-yl]butanoic acid is sourced from PubChem (CID 68691107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).