ethyl (E)-3-[3-fluoro-4-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethylsulfamoyl]phenoxy]phenyl]-2-methylprop-2-enoate

C25H32FNO8S — CID 118011683

About ethyl (E)-3-[3-fluoro-4-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethylsulfamoyl]phenoxy]phenyl]-2-methylprop-2-enoate

ethyl (E)-3-[3-fluoro-4-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethylsulfamoyl]phenoxy]phenyl]-2-methylprop-2-enoate (PubChem CID 118011683) has the molecular formula C25H32FNO8S and a molecular weight of 525.60 g/mol. Its IUPAC name is ethyl (E)-3-[3-fluoro-4-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethylsulfamoyl]phenoxy]phenyl]-2-methylprop-2-enoate.

Molecular Properties

• Compound Name: ethyl (E)-3-[3-fluoro-4-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethylsulfamoyl]phenoxy]phenyl]-2-methylprop-2-enoate
• PubChem CID: 118011683
• Molecular Formula: C25H32FNO8S
• Molecular Weight: 525.60 g/mol
• Exact Mass: 525.18
• IUPAC Name: ethyl (E)-3-[3-fluoro-4-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethylsulfamoyl]phenoxy]phenyl]-2-methylprop-2-enoate
• SMILES: CCOC(=O)/C(C)=C/c1ccc(Oc2ccc(S(=O)(=O)NCCOCCOCCOC)cc2)c(F)c1
• InChI: InChI=1S/C25H32FNO8S/c1-4-34-25(28)19(2)17-20-5-10-24(23(26)18-20)35-21-6-8-22(9-7-21)36(29,30)27-11-12-32-15-16-33-14-13-31-3/h5-10,17-18,27H,4,11-16H2,1-3H3/b19-17+
• InChIKey: GOPMBMKLPFHHMT-HTXNQAPBSA-N
• XLogP: 3.54
• TPSA: 109.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.60
LogP ≤ 5	3.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[3-fluoro-4-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethylsulfamoyl]phenoxy]phenyl]-2-methylprop-2-enoate?

The IUPAC name of ethyl (E)-3-[3-fluoro-4-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethylsulfamoyl]phenoxy]phenyl]-2-methylprop-2-enoate (CID 118011683) is ethyl (E)-3-[3-fluoro-4-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethylsulfamoyl]phenoxy]phenyl]-2-methylprop-2-enoate.

What is the SMILES notation for ethyl (E)-3-[3-fluoro-4-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethylsulfamoyl]phenoxy]phenyl]-2-methylprop-2-enoate?

The canonical SMILES for ethyl (E)-3-[3-fluoro-4-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethylsulfamoyl]phenoxy]phenyl]-2-methylprop-2-enoate is CCOC(=O)/C(C)=C/c1ccc(Oc2ccc(S(=O)(=O)NCCOCCOCCOC)cc2)c(F)c1.

What is the InChIKey of ethyl (E)-3-[3-fluoro-4-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethylsulfamoyl]phenoxy]phenyl]-2-methylprop-2-enoate?

The InChIKey is GOPMBMKLPFHHMT-HTXNQAPBSA-N. The full InChI is InChI=1S/C25H32FNO8S/c1-4-34-25(28)19(2)17-20-5-10-24(23(26)18-20)35-21-6-8-22(9-7-21)36(29,30)27-11-12-32-15-16-33-14-13-31-3/h5-10,17-18,27H,4,11-16H2,1-3H3/b19-17+.

What are the key properties of ethyl (E)-3-[3-fluoro-4-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethylsulfamoyl]phenoxy]phenyl]-2-methylprop-2-enoate?

ethyl (E)-3-[3-fluoro-4-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethylsulfamoyl]phenoxy]phenyl]-2-methylprop-2-enoate has a molecular weight of 525.60 g/mol, XLogP of 3.54, 16 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (E)-3-[3-fluoro-4-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethylsulfamoyl]phenoxy]phenyl]-2-methylprop-2-enoate is sourced from PubChem (CID 118011683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).