1-[5-(4,4,5,5,5-pentafluoropentylsulfanyl)pentoxy]-4-[(E)-2-phenyl-1-(4-phenylmethoxyphenyl)but-1-enyl]benzene

C39H41F5O2S — CID 18976474

IUPAC1-[5-(4,4,5,5,5-pentafluoropentylsulfanyl)pentoxy]-4-[(E)-2-phenyl-1-(4-phenylmethoxyphenyl)but-1-enyl]benzene
SMILESCC/C(=C(/c1ccc(OCCCCCSCCCC(F)(F)C(F)(F)F)cc1)c1ccc(OCc2ccccc2)cc1)c1ccccc1
InChIInChI=1S/C39H41F5O2S/c1-2-36(31-15-8-4-9-16-31)37(33-19-23-35(24-20-33)46-29-30-13-6-3-7-14-30)32-17-21-34(22-18-32)45-26-10-5-11-27-47-28-12-25-38(40,41)39(42,43)44/h3-4,6-9,13-24H,2,5,10-12,25-29H2,1H3/b37-36+
InChIKeyCHWMOWVZVBFUBL-BSRQYYOTSA-N
MW668.81 g/mol
LogP11.89
Rot. Bonds18

About 1-[5-(4,4,5,5,5-pentafluoropentylsulfanyl)pentoxy]-4-[(E)-2-phenyl-1-(4-phenylmethoxyphenyl)but-1-enyl]benzene

1-[5-(4,4,5,5,5-pentafluoropentylsulfanyl)pentoxy]-4-[(E)-2-phenyl-1-(4-phenylmethoxyphenyl)but-1-enyl]benzene (PubChem CID 18976474) has the molecular formula C39H41F5O2S and a molecular weight of 668.81 g/mol. Its IUPAC name is 1-[5-(4,4,5,5,5-pentafluoropentylsulfanyl)pentoxy]-4-[(E)-2-phenyl-1-(4-phenylmethoxyphenyl)but-1-enyl]benzene.

Molecular Properties

Compound Name1-[5-(4,4,5,5,5-pentafluoropentylsulfanyl)pentoxy]-4-[(E)-2-phenyl-1-(4-phenylmethoxyphenyl)but-1-enyl]benzene
PubChem CID18976474
Molecular FormulaC39H41F5O2S
Molecular Weight668.81 g/mol
Exact Mass668.27
IUPAC Name1-[5-(4,4,5,5,5-pentafluoropentylsulfanyl)pentoxy]-4-[(E)-2-phenyl-1-(4-phenylmethoxyphenyl)but-1-enyl]benzene
SMILESCC/C(=C(/c1ccc(OCCCCCSCCCC(F)(F)C(F)(F)F)cc1)c1ccc(OCc2ccccc2)cc1)c1ccccc1
InChIInChI=1S/C39H41F5O2S/c1-2-36(31-15-8-4-9-16-31)37(33-19-23-35(24-20-33)46-29-30-13-6-3-7-14-30)32-17-21-34(22-18-32)45-26-10-5-11-27-47-28-12-25-38(40,41)39(42,43)44/h3-4,6-9,13-24H,2,5,10-12,25-29H2,1H3/b37-36+
InChIKeyCHWMOWVZVBFUBL-BSRQYYOTSA-N
XLogP11.89
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.81
LogP ≤ 511.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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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Related Compounds

1,1,1-Trifluoro-3-[4-(4-phenylphenoxy)butylsulfanyl]propan-2-one
CID 44343095
11-[1-(4-Methoxyphenyl)-2-(4-phenylmethoxyphenyl)ethyl]sulfanylundecan-1-ol
CID 10391961
1,2,4,5-tetrafluoro-3-[4-[(Z)-2-phenyl-1-(4-phenylmethoxyphenyl)but-1-enyl]phenoxy]-6-(trifluoromethyl)benzene
CID 11734811
Sulfide, bis(2-(2-naphthoxy)ethyl)
CID 218475
Benzene, 1-(((2-(4-ethoxyphenyl)-2-methylpropyl)thio)methyl)-3-phenoxy-
CID 3067199
4-(2-Dodecylsulfanylethyl)-1,2-bis(phenylmethoxy)benzene
CID 134152980
1,1,1,3,3,3-Hexafluoro-2,2-bis[4-(4-methylphenoxy)phenyl]propane
CID 22959506
2-(4-(tert-Butyl)phenyl)-3-(4-methoxyphenyl)-4-phenyl-5-(4-(trifluoromethyl)phenyl)thiophene 1-oxide
CID 86341876
1,6-Bis(phenoxyphenyl)perfluorohexane
CID 88470078
(R)-benzyl(5-(4-(benzyloxy)phenyl)-1,1-difluoropent-1-en-3-yl)sulfane
CID 162623295
(Z)-methyl3-((5-(4-(benzyloxy)phenyl)-1,1-difluoropent-2-en-2-yl)thio)propanoate
CID 162623336
(R)-(5-(4-(benzyloxy)phenyl)-1,1-difluoropent-1-en-3-yl)(m-tolyl)sulfane
CID 162623347

Frequently Asked Questions

What is the IUPAC name of 1-[5-(4,4,5,5,5-pentafluoropentylsulfanyl)pentoxy]-4-[(E)-2-phenyl-1-(4-phenylmethoxyphenyl)but-1-enyl]benzene?
The IUPAC name of 1-[5-(4,4,5,5,5-pentafluoropentylsulfanyl)pentoxy]-4-[(E)-2-phenyl-1-(4-phenylmethoxyphenyl)but-1-enyl]benzene (CID 18976474) is 1-[5-(4,4,5,5,5-pentafluoropentylsulfanyl)pentoxy]-4-[(E)-2-phenyl-1-(4-phenylmethoxyphenyl)but-1-enyl]benzene.
What is the SMILES notation for 1-[5-(4,4,5,5,5-pentafluoropentylsulfanyl)pentoxy]-4-[(E)-2-phenyl-1-(4-phenylmethoxyphenyl)but-1-enyl]benzene?
The canonical SMILES for 1-[5-(4,4,5,5,5-pentafluoropentylsulfanyl)pentoxy]-4-[(E)-2-phenyl-1-(4-phenylmethoxyphenyl)but-1-enyl]benzene is CC/C(=C(/c1ccc(OCCCCCSCCCC(F)(F)C(F)(F)F)cc1)c1ccc(OCc2ccccc2)cc1)c1ccccc1.
What is the InChIKey of 1-[5-(4,4,5,5,5-pentafluoropentylsulfanyl)pentoxy]-4-[(E)-2-phenyl-1-(4-phenylmethoxyphenyl)but-1-enyl]benzene?
The InChIKey is CHWMOWVZVBFUBL-BSRQYYOTSA-N. The full InChI is InChI=1S/C39H41F5O2S/c1-2-36(31-15-8-4-9-16-31)37(33-19-23-35(24-20-33)46-29-30-13-6-3-7-14-30)32-17-21-34(22-18-32)45-26-10-5-11-27-47-28-12-25-38(40,41)39(42,43)44/h3-4,6-9,13-24H,2,5,10-12,25-29H2,1H3/b37-36+.
What are the key properties of 1-[5-(4,4,5,5,5-pentafluoropentylsulfanyl)pentoxy]-4-[(E)-2-phenyl-1-(4-phenylmethoxyphenyl)but-1-enyl]benzene?
1-[5-(4,4,5,5,5-pentafluoropentylsulfanyl)pentoxy]-4-[(E)-2-phenyl-1-(4-phenylmethoxyphenyl)but-1-enyl]benzene has a molecular weight of 668.81 g/mol, XLogP of 11.89, 18 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(4,4,5,5,5-pentafluoropentylsulfanyl)pentoxy]-4-[(E)-2-phenyl-1-(4-phenylmethoxyphenyl)but-1-enyl]benzene is sourced from PubChem (CID 18976474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).