4-[(E)-1-[4-[2-[methyl-[2-(4,4,5,5,5-pentafluoropentylsulfinyl)ethyl]amino]ethoxy]phenyl]-2-phenylbut-1-enyl]phenol

C32H36F5NO3S — CID 18976492

About 4-[(E)-1-[4-[2-[methyl-[2-(4,4,5,5,5-pentafluoropentylsulfinyl)ethyl]amino]ethoxy]phenyl]-2-phenylbut-1-enyl]phenol

4-[(E)-1-[4-[2-[methyl-[2-(4,4,5,5,5-pentafluoropentylsulfinyl)ethyl]amino]ethoxy]phenyl]-2-phenylbut-1-enyl]phenol (PubChem CID 18976492) has the molecular formula C32H36F5NO3S and a molecular weight of 609.70 g/mol. Its IUPAC name is 4-[(E)-1-[4-[2-[methyl-[2-(4,4,5,5,5-pentafluoropentylsulfinyl)ethyl]amino]ethoxy]phenyl]-2-phenylbut-1-enyl]phenol.

Molecular Properties

• Compound Name: 4-[(E)-1-[4-[2-[methyl-[2-(4,4,5,5,5-pentafluoropentylsulfinyl)ethyl]amino]ethoxy]phenyl]-2-phenylbut-1-enyl]phenol
• PubChem CID: 18976492
• Molecular Formula: C32H36F5NO3S
• Molecular Weight: 609.70 g/mol
• Exact Mass: 609.23
• IUPAC Name: 4-[(E)-1-[4-[2-[methyl-[2-(4,4,5,5,5-pentafluoropentylsulfinyl)ethyl]amino]ethoxy]phenyl]-2-phenylbut-1-enyl]phenol
• SMILES: CC/C(=C(/c1ccc(O)cc1)c1ccc(OCCN(C)CCS(=O)CCCC(F)(F)C(F)(F)F)cc1)c1ccccc1
• InChI: InChI=1S/C32H36F5NO3S/c1-3-29(24-8-5-4-6-9-24)30(25-10-14-27(39)15-11-25)26-12-16-28(17-13-26)41-21-19-38(2)20-23-42(40)22-7-18-31(33,34)32(35,36)37/h4-6,8-17,39H,3,7,18-23H2,1-2H3/b30-29+
• InChIKey: GAWSXOYOPOZMDC-QVIHXGFCSA-N
• XLogP: 7.80
• TPSA: 49.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 15
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	609.70
LogP ≤ 5	7.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-1-[4-[2-[methyl-[2-(4,4,5,5,5-pentafluoropentylsulfinyl)ethyl]amino]ethoxy]phenyl]-2-phenylbut-1-enyl]phenol?

The IUPAC name of 4-[(E)-1-[4-[2-[methyl-[2-(4,4,5,5,5-pentafluoropentylsulfinyl)ethyl]amino]ethoxy]phenyl]-2-phenylbut-1-enyl]phenol (CID 18976492) is 4-[(E)-1-[4-[2-[methyl-[2-(4,4,5,5,5-pentafluoropentylsulfinyl)ethyl]amino]ethoxy]phenyl]-2-phenylbut-1-enyl]phenol.

What is the SMILES notation for 4-[(E)-1-[4-[2-[methyl-[2-(4,4,5,5,5-pentafluoropentylsulfinyl)ethyl]amino]ethoxy]phenyl]-2-phenylbut-1-enyl]phenol?

The canonical SMILES for 4-[(E)-1-[4-[2-[methyl-[2-(4,4,5,5,5-pentafluoropentylsulfinyl)ethyl]amino]ethoxy]phenyl]-2-phenylbut-1-enyl]phenol is CC/C(=C(/c1ccc(O)cc1)c1ccc(OCCN(C)CCS(=O)CCCC(F)(F)C(F)(F)F)cc1)c1ccccc1.

What is the InChIKey of 4-[(E)-1-[4-[2-[methyl-[2-(4,4,5,5,5-pentafluoropentylsulfinyl)ethyl]amino]ethoxy]phenyl]-2-phenylbut-1-enyl]phenol?

The InChIKey is GAWSXOYOPOZMDC-QVIHXGFCSA-N. The full InChI is InChI=1S/C32H36F5NO3S/c1-3-29(24-8-5-4-6-9-24)30(25-10-14-27(39)15-11-25)26-12-16-28(17-13-26)41-21-19-38(2)20-23-42(40)22-7-18-31(33,34)32(35,36)37/h4-6,8-17,39H,3,7,18-23H2,1-2H3/b30-29+.

What are the key properties of 4-[(E)-1-[4-[2-[methyl-[2-(4,4,5,5,5-pentafluoropentylsulfinyl)ethyl]amino]ethoxy]phenyl]-2-phenylbut-1-enyl]phenol?

4-[(E)-1-[4-[2-[methyl-[2-(4,4,5,5,5-pentafluoropentylsulfinyl)ethyl]amino]ethoxy]phenyl]-2-phenylbut-1-enyl]phenol has a molecular weight of 609.70 g/mol, XLogP of 7.80, 15 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(E)-1-[4-[2-[methyl-[2-(4,4,5,5,5-pentafluoropentylsulfinyl)ethyl]amino]ethoxy]phenyl]-2-phenylbut-1-enyl]phenol is sourced from PubChem (CID 18976492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).