4-[(E)-4-(4-hydroxyphenyl)-10-[methyl-[3-(4,4,5,5,5-pentafluoropentylsulfanyl)propyl]amino]dec-3-en-3-yl]phenol

C31H42F5NO2S — CID 10008535

IUPAC4-[(E)-4-(4-hydroxyphenyl)-10-[methyl-[3-(4,4,5,5,5-pentafluoropentylsulfanyl)propyl]amino]dec-3-en-3-yl]phenol
SMILESCC/C(=C(/CCCCCCN(C)CCCSCCCC(F)(F)C(F)(F)F)c1ccc(O)cc1)c1ccc(O)cc1
InChIInChI=1S/C31H42F5NO2S/c1-3-28(24-11-15-26(38)16-12-24)29(25-13-17-27(39)18-14-25)10-6-4-5-7-20-37(2)21-9-23-40-22-8-19-30(32,33)31(34,35)36/h11-18,38-39H,3-10,19-23H2,1-2H3/b29-28+
InChIKeyJBFBGJWUIICAFO-ZQHSETAFSA-N
MW587.74 g/mol
LogP9.40
Rot. Bonds18

About 4-[(E)-4-(4-hydroxyphenyl)-10-[methyl-[3-(4,4,5,5,5-pentafluoropentylsulfanyl)propyl]amino]dec-3-en-3-yl]phenol

4-[(E)-4-(4-hydroxyphenyl)-10-[methyl-[3-(4,4,5,5,5-pentafluoropentylsulfanyl)propyl]amino]dec-3-en-3-yl]phenol (PubChem CID 10008535) has the molecular formula C31H42F5NO2S and a molecular weight of 587.74 g/mol. Its IUPAC name is 4-[(E)-4-(4-hydroxyphenyl)-10-[methyl-[3-(4,4,5,5,5-pentafluoropentylsulfanyl)propyl]amino]dec-3-en-3-yl]phenol.

Molecular Properties

Compound Name4-[(E)-4-(4-hydroxyphenyl)-10-[methyl-[3-(4,4,5,5,5-pentafluoropentylsulfanyl)propyl]amino]dec-3-en-3-yl]phenol
PubChem CID10008535
Molecular FormulaC31H42F5NO2S
Molecular Weight587.74 g/mol
Exact Mass587.29
IUPAC Name4-[(E)-4-(4-hydroxyphenyl)-10-[methyl-[3-(4,4,5,5,5-pentafluoropentylsulfanyl)propyl]amino]dec-3-en-3-yl]phenol
SMILESCC/C(=C(/CCCCCCN(C)CCCSCCCC(F)(F)C(F)(F)F)c1ccc(O)cc1)c1ccc(O)cc1
InChIInChI=1S/C31H42F5NO2S/c1-3-28(24-11-15-26(38)16-12-24)29(25-13-17-27(39)18-14-25)10-6-4-5-7-20-37(2)21-9-23-40-22-8-19-30(32,33)31(34,35)36/h11-18,38-39H,3-10,19-23H2,1-2H3/b29-28+
InChIKeyJBFBGJWUIICAFO-ZQHSETAFSA-N
XLogP9.40
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.74
LogP ≤ 59.40
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'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(E)-4-(4-hydroxyphenyl)-10-[methyl-[3-(4,4,5,5,5-pentafluoropentylsulfanyl)propyl]amino]dec-3-en-3-yl]phenol?
The IUPAC name of 4-[(E)-4-(4-hydroxyphenyl)-10-[methyl-[3-(4,4,5,5,5-pentafluoropentylsulfanyl)propyl]amino]dec-3-en-3-yl]phenol (CID 10008535) is 4-[(E)-4-(4-hydroxyphenyl)-10-[methyl-[3-(4,4,5,5,5-pentafluoropentylsulfanyl)propyl]amino]dec-3-en-3-yl]phenol.
What is the SMILES notation for 4-[(E)-4-(4-hydroxyphenyl)-10-[methyl-[3-(4,4,5,5,5-pentafluoropentylsulfanyl)propyl]amino]dec-3-en-3-yl]phenol?
The canonical SMILES for 4-[(E)-4-(4-hydroxyphenyl)-10-[methyl-[3-(4,4,5,5,5-pentafluoropentylsulfanyl)propyl]amino]dec-3-en-3-yl]phenol is CC/C(=C(/CCCCCCN(C)CCCSCCCC(F)(F)C(F)(F)F)c1ccc(O)cc1)c1ccc(O)cc1.
What is the InChIKey of 4-[(E)-4-(4-hydroxyphenyl)-10-[methyl-[3-(4,4,5,5,5-pentafluoropentylsulfanyl)propyl]amino]dec-3-en-3-yl]phenol?
The InChIKey is JBFBGJWUIICAFO-ZQHSETAFSA-N. The full InChI is InChI=1S/C31H42F5NO2S/c1-3-28(24-11-15-26(38)16-12-24)29(25-13-17-27(39)18-14-25)10-6-4-5-7-20-37(2)21-9-23-40-22-8-19-30(32,33)31(34,35)36/h11-18,38-39H,3-10,19-23H2,1-2H3/b29-28+.
What are the key properties of 4-[(E)-4-(4-hydroxyphenyl)-10-[methyl-[3-(4,4,5,5,5-pentafluoropentylsulfanyl)propyl]amino]dec-3-en-3-yl]phenol?
4-[(E)-4-(4-hydroxyphenyl)-10-[methyl-[3-(4,4,5,5,5-pentafluoropentylsulfanyl)propyl]amino]dec-3-en-3-yl]phenol has a molecular weight of 587.74 g/mol, XLogP of 9.40, 18 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-4-(4-hydroxyphenyl)-10-[methyl-[3-(4,4,5,5,5-pentafluoropentylsulfanyl)propyl]amino]dec-3-en-3-yl]phenol is sourced from PubChem (CID 10008535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).