1-[(Z)-1,2-diphenylbut-1-enyl]-4-[5-(4,4,5,5,5-pentafluoropentylsulfanyl)pentoxy]benzene

C32H35F5OS — CID 15340722

IUPAC1-[(Z)-1,2-diphenylbut-1-enyl]-4-[5-(4,4,5,5,5-pentafluoropentylsulfanyl)pentoxy]benzene
SMILESCC/C(=C(\c1ccccc1)c1ccc(OCCCCCSCCCC(F)(F)C(F)(F)F)cc1)c1ccccc1
InChIInChI=1S/C32H35F5OS/c1-2-29(25-13-6-3-7-14-25)30(26-15-8-4-9-16-26)27-17-19-28(20-18-27)38-22-10-5-11-23-39-24-12-21-31(33,34)32(35,36)37/h3-4,6-9,13-20H,2,5,10-12,21-24H2,1H3/b30-29-
InChIKeyZRVYFGZYVSHSRU-FLWNBWAVSA-N
MW562.69 g/mol
LogP10.32
Rot. Bonds15

About 1-[(Z)-1,2-diphenylbut-1-enyl]-4-[5-(4,4,5,5,5-pentafluoropentylsulfanyl)pentoxy]benzene

1-[(Z)-1,2-diphenylbut-1-enyl]-4-[5-(4,4,5,5,5-pentafluoropentylsulfanyl)pentoxy]benzene (PubChem CID 15340722) has the molecular formula C32H35F5OS and a molecular weight of 562.69 g/mol. Its IUPAC name is 1-[(Z)-1,2-diphenylbut-1-enyl]-4-[5-(4,4,5,5,5-pentafluoropentylsulfanyl)pentoxy]benzene.

Molecular Properties

Compound Name1-[(Z)-1,2-diphenylbut-1-enyl]-4-[5-(4,4,5,5,5-pentafluoropentylsulfanyl)pentoxy]benzene
PubChem CID15340722
Molecular FormulaC32H35F5OS
Molecular Weight562.69 g/mol
Exact Mass562.23
IUPAC Name1-[(Z)-1,2-diphenylbut-1-enyl]-4-[5-(4,4,5,5,5-pentafluoropentylsulfanyl)pentoxy]benzene
SMILESCC/C(=C(\c1ccccc1)c1ccc(OCCCCCSCCCC(F)(F)C(F)(F)F)cc1)c1ccccc1
InChIInChI=1S/C32H35F5OS/c1-2-29(25-13-6-3-7-14-25)30(26-15-8-4-9-16-26)27-17-19-28(20-18-27)38-22-10-5-11-23-39-24-12-21-31(33,34)32(35,36)37/h3-4,6-9,13-20H,2,5,10-12,21-24H2,1H3/b30-29-
InChIKeyZRVYFGZYVSHSRU-FLWNBWAVSA-N
XLogP10.32
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.69
LogP ≤ 510.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 1-[(Z)-1,2-diphenylbut-1-enyl]-4-[5-(4,4,5,5,5-pentafluoropentylsulfanyl)pentoxy]benzene?
The IUPAC name of 1-[(Z)-1,2-diphenylbut-1-enyl]-4-[5-(4,4,5,5,5-pentafluoropentylsulfanyl)pentoxy]benzene (CID 15340722) is 1-[(Z)-1,2-diphenylbut-1-enyl]-4-[5-(4,4,5,5,5-pentafluoropentylsulfanyl)pentoxy]benzene.
What is the SMILES notation for 1-[(Z)-1,2-diphenylbut-1-enyl]-4-[5-(4,4,5,5,5-pentafluoropentylsulfanyl)pentoxy]benzene?
The canonical SMILES for 1-[(Z)-1,2-diphenylbut-1-enyl]-4-[5-(4,4,5,5,5-pentafluoropentylsulfanyl)pentoxy]benzene is CC/C(=C(\c1ccccc1)c1ccc(OCCCCCSCCCC(F)(F)C(F)(F)F)cc1)c1ccccc1.
What is the InChIKey of 1-[(Z)-1,2-diphenylbut-1-enyl]-4-[5-(4,4,5,5,5-pentafluoropentylsulfanyl)pentoxy]benzene?
The InChIKey is ZRVYFGZYVSHSRU-FLWNBWAVSA-N. The full InChI is InChI=1S/C32H35F5OS/c1-2-29(25-13-6-3-7-14-25)30(26-15-8-4-9-16-26)27-17-19-28(20-18-27)38-22-10-5-11-23-39-24-12-21-31(33,34)32(35,36)37/h3-4,6-9,13-20H,2,5,10-12,21-24H2,1H3/b30-29-.
What are the key properties of 1-[(Z)-1,2-diphenylbut-1-enyl]-4-[5-(4,4,5,5,5-pentafluoropentylsulfanyl)pentoxy]benzene?
1-[(Z)-1,2-diphenylbut-1-enyl]-4-[5-(4,4,5,5,5-pentafluoropentylsulfanyl)pentoxy]benzene has a molecular weight of 562.69 g/mol, XLogP of 10.32, 15 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(Z)-1,2-diphenylbut-1-enyl]-4-[5-(4,4,5,5,5-pentafluoropentylsulfanyl)pentoxy]benzene is sourced from PubChem (CID 15340722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).