ethyl (E)-3-[4-[4-[3-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]propylsulfonyl]phenoxy]-3,5-difluorophenyl]-2-methylprop-2-enoate

C29H38F2O9S — CID 159588439

About ethyl (E)-3-[4-[4-[3-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]propylsulfonyl]phenoxy]-3,5-difluorophenyl]-2-methylprop-2-enoate

ethyl (E)-3-[4-[4-[3-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]propylsulfonyl]phenoxy]-3,5-difluorophenyl]-2-methylprop-2-enoate (PubChem CID 159588439) has the molecular formula C29H38F2O9S and a molecular weight of 600.68 g/mol. Its IUPAC name is ethyl (E)-3-[4-[4-[3-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]propylsulfonyl]phenoxy]-3,5-difluorophenyl]-2-methylprop-2-enoate.

Molecular Properties

• Compound Name: ethyl (E)-3-[4-[4-[3-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]propylsulfonyl]phenoxy]-3,5-difluorophenyl]-2-methylprop-2-enoate
• PubChem CID: 159588439
• Molecular Formula: C29H38F2O9S
• Molecular Weight: 600.68 g/mol
• Exact Mass: 600.22
• IUPAC Name: ethyl (E)-3-[4-[4-[3-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]propylsulfonyl]phenoxy]-3,5-difluorophenyl]-2-methylprop-2-enoate
• SMILES: CCOCCOCCOCCOCCCS(=O)(=O)c1ccc(Oc2c(F)cc(/C=C(\C)C(=O)OCC)cc2F)cc1
• InChI: InChI=1S/C29H38F2O9S/c1-4-35-12-13-37-16-17-38-15-14-36-11-6-18-41(33,34)25-9-7-24(8-10-25)40-28-26(30)20-23(21-27(28)31)19-22(3)29(32)39-5-2/h7-10,19-21H,4-6,11-18H2,1-3H3/b22-19+
• InChIKey: UICDFBHXHZUZRU-ZBJSNUHESA-N
• XLogP: 4.97
• TPSA: 106.59 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 20
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	600.68
LogP ≤ 5	4.97
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

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-[4-[4-[3-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]propylsulfonyl]phenoxy]-3,5-difluorophenyl]-2-methylprop-2-enoate?

The IUPAC name of ethyl (E)-3-[4-[4-[3-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]propylsulfonyl]phenoxy]-3,5-difluorophenyl]-2-methylprop-2-enoate (CID 159588439) is ethyl (E)-3-[4-[4-[3-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]propylsulfonyl]phenoxy]-3,5-difluorophenyl]-2-methylprop-2-enoate.

What is the SMILES notation for ethyl (E)-3-[4-[4-[3-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]propylsulfonyl]phenoxy]-3,5-difluorophenyl]-2-methylprop-2-enoate?

The canonical SMILES for ethyl (E)-3-[4-[4-[3-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]propylsulfonyl]phenoxy]-3,5-difluorophenyl]-2-methylprop-2-enoate is CCOCCOCCOCCOCCCS(=O)(=O)c1ccc(Oc2c(F)cc(/C=C(\C)C(=O)OCC)cc2F)cc1.

What is the InChIKey of ethyl (E)-3-[4-[4-[3-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]propylsulfonyl]phenoxy]-3,5-difluorophenyl]-2-methylprop-2-enoate?

The InChIKey is UICDFBHXHZUZRU-ZBJSNUHESA-N. The full InChI is InChI=1S/C29H38F2O9S/c1-4-35-12-13-37-16-17-38-15-14-36-11-6-18-41(33,34)25-9-7-24(8-10-25)40-28-26(30)20-23(21-27(28)31)19-22(3)29(32)39-5-2/h7-10,19-21H,4-6,11-18H2,1-3H3/b22-19+.

What are the key properties of ethyl (E)-3-[4-[4-[3-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]propylsulfonyl]phenoxy]-3,5-difluorophenyl]-2-methylprop-2-enoate?

ethyl (E)-3-[4-[4-[3-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]propylsulfonyl]phenoxy]-3,5-difluorophenyl]-2-methylprop-2-enoate has a molecular weight of 600.68 g/mol, XLogP of 4.97, 20 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (E)-3-[4-[4-[3-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]propylsulfonyl]phenoxy]-3,5-difluorophenyl]-2-methylprop-2-enoate is sourced from PubChem (CID 159588439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).