4-[(E)-1-[4-[2-[7-(4,4,5,5,5-pentafluoropentylsulfinyl)heptylamino]ethoxy]phenyl]-2-phenylbut-1-enyl]phenol

C36H44F5NO3S — CID 54671345

IUPAC4-[(E)-1-[4-[2-[7-(4,4,5,5,5-pentafluoropentylsulfinyl)heptylamino]ethoxy]phenyl]-2-phenylbut-1-enyl]phenol
SMILESCC/C(=C(/c1ccc(O)cc1)c1ccc(OCCNCCCCCCCS(=O)CCCC(F)(F)C(F)(F)F)cc1)c1ccccc1
InChIInChI=1S/C36H44F5NO3S/c1-2-33(28-12-7-6-8-13-28)34(29-14-18-31(43)19-15-29)30-16-20-32(21-17-30)45-25-24-42-23-9-4-3-5-10-26-46(44)27-11-22-35(37,38)36(39,40)41/h6-8,12-21,42-43H,2-5,9-11,22-27H2,1H3/b34-33+
InChIKeyGBYGJVWKNMPVJZ-JEIPZWNWSA-N
MW665.81 g/mol
LogP9.41
Rot. Bonds20

About 4-[(E)-1-[4-[2-[7-(4,4,5,5,5-pentafluoropentylsulfinyl)heptylamino]ethoxy]phenyl]-2-phenylbut-1-enyl]phenol

4-[(E)-1-[4-[2-[7-(4,4,5,5,5-pentafluoropentylsulfinyl)heptylamino]ethoxy]phenyl]-2-phenylbut-1-enyl]phenol (PubChem CID 54671345) has the molecular formula C36H44F5NO3S and a molecular weight of 665.81 g/mol. Its IUPAC name is 4-[(E)-1-[4-[2-[7-(4,4,5,5,5-pentafluoropentylsulfinyl)heptylamino]ethoxy]phenyl]-2-phenylbut-1-enyl]phenol.

Molecular Properties

Compound Name4-[(E)-1-[4-[2-[7-(4,4,5,5,5-pentafluoropentylsulfinyl)heptylamino]ethoxy]phenyl]-2-phenylbut-1-enyl]phenol
PubChem CID54671345
Molecular FormulaC36H44F5NO3S
Molecular Weight665.81 g/mol
Exact Mass665.30
IUPAC Name4-[(E)-1-[4-[2-[7-(4,4,5,5,5-pentafluoropentylsulfinyl)heptylamino]ethoxy]phenyl]-2-phenylbut-1-enyl]phenol
SMILESCC/C(=C(/c1ccc(O)cc1)c1ccc(OCCNCCCCCCCS(=O)CCCC(F)(F)C(F)(F)F)cc1)c1ccccc1
InChIInChI=1S/C36H44F5NO3S/c1-2-33(28-12-7-6-8-13-28)34(29-14-18-31(43)19-15-29)30-16-20-32(21-17-30)45-25-24-42-23-9-4-3-5-10-26-46(44)27-11-22-35(37,38)36(39,40)41/h6-8,12-21,42-43H,2-5,9-11,22-27H2,1H3/b34-33+
InChIKeyGBYGJVWKNMPVJZ-JEIPZWNWSA-N
XLogP9.41
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500665.81
LogP ≤ 59.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-[(E)-1-[4-[2-[7-(4,4,5,5,5-pentafluoropentylsulfinyl)heptylamino]ethoxy]phenyl]-2-phenylbut-1-enyl]phenol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[(E)-1-[4-[2-[methyl-[2-(4,4,5,5,5-pentafluoropentylsulfinyl)ethyl]amino]ethoxy]phenyl]-2-phenylbut-1-enyl]phenol
CID 18976492
4-[(Z)-2-phenyl-1-[4-[12-(5,5,5-trifluoropentylsulfinyl)dodecoxy]phenyl]but-1-enyl]phenol
CID 148672524
6-(4,4,5,5,5-pentafluoropentylsulfanyl)-N-[2-[4-[2-phenyl-1-[4-tri(propan-2-yl)silyloxyphenyl]but-1-enyl]phenoxy]ethyl]hexan-1-amine
CID 123891268
N-[2-[4-[(Z)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethyl]formamide
CID 176680471
4-[(Z)-1-[4-[2-(methylamino)ethoxy]phenyl]-2-phenylbut-1-enyl]phenol;hydrochloride
CID 54613017
3-[(Z)-1-[4-[2-(ethylamino)ethoxy]phenyl]-2-phenylbut-1-enyl]phenol
CID 13106546
4-[(Z)-1-[4-(2-chloroethoxy)phenyl]-2-phenylbut-1-enyl]phenol
CID 6372844
4-[(Z)-1-[4-[6-(dimethylamino)hexoxy]phenyl]-2-phenylbut-1-enyl]phenol
CID 70452870
1-butoxy-4-[(Z)-1,2-diphenylbut-1-enyl]benzene
CID 149186227
4-[(Z)-2-phenyl-1-[4-(2-piperazin-1-ylethoxy)phenyl]but-1-enyl]phenol;hydrochloride
CID 146566701
3-[(E)-1-[4-[2-(methylamino)ethoxy]phenyl]-2-phenylbut-1-enyl]phenol
CID 3035880
1-(5-bromopentoxy)-4-(1,2-diphenylbut-1-enyl)benzene
CID 67653107

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-1-[4-[2-[7-(4,4,5,5,5-pentafluoropentylsulfinyl)heptylamino]ethoxy]phenyl]-2-phenylbut-1-enyl]phenol?
The IUPAC name of 4-[(E)-1-[4-[2-[7-(4,4,5,5,5-pentafluoropentylsulfinyl)heptylamino]ethoxy]phenyl]-2-phenylbut-1-enyl]phenol (CID 54671345) is 4-[(E)-1-[4-[2-[7-(4,4,5,5,5-pentafluoropentylsulfinyl)heptylamino]ethoxy]phenyl]-2-phenylbut-1-enyl]phenol.
What is the SMILES notation for 4-[(E)-1-[4-[2-[7-(4,4,5,5,5-pentafluoropentylsulfinyl)heptylamino]ethoxy]phenyl]-2-phenylbut-1-enyl]phenol?
The canonical SMILES for 4-[(E)-1-[4-[2-[7-(4,4,5,5,5-pentafluoropentylsulfinyl)heptylamino]ethoxy]phenyl]-2-phenylbut-1-enyl]phenol is CC/C(=C(/c1ccc(O)cc1)c1ccc(OCCNCCCCCCCS(=O)CCCC(F)(F)C(F)(F)F)cc1)c1ccccc1.
What is the InChIKey of 4-[(E)-1-[4-[2-[7-(4,4,5,5,5-pentafluoropentylsulfinyl)heptylamino]ethoxy]phenyl]-2-phenylbut-1-enyl]phenol?
The InChIKey is GBYGJVWKNMPVJZ-JEIPZWNWSA-N. The full InChI is InChI=1S/C36H44F5NO3S/c1-2-33(28-12-7-6-8-13-28)34(29-14-18-31(43)19-15-29)30-16-20-32(21-17-30)45-25-24-42-23-9-4-3-5-10-26-46(44)27-11-22-35(37,38)36(39,40)41/h6-8,12-21,42-43H,2-5,9-11,22-27H2,1H3/b34-33+.
What are the key properties of 4-[(E)-1-[4-[2-[7-(4,4,5,5,5-pentafluoropentylsulfinyl)heptylamino]ethoxy]phenyl]-2-phenylbut-1-enyl]phenol?
4-[(E)-1-[4-[2-[7-(4,4,5,5,5-pentafluoropentylsulfinyl)heptylamino]ethoxy]phenyl]-2-phenylbut-1-enyl]phenol has a molecular weight of 665.81 g/mol, XLogP of 9.41, 20 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-1-[4-[2-[7-(4,4,5,5,5-pentafluoropentylsulfinyl)heptylamino]ethoxy]phenyl]-2-phenylbut-1-enyl]phenol is sourced from PubChem (CID 54671345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).