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

C32H34F5IOS — CID 18976480

IUPAC1-iodo-4-[(E)-1-[4-[5-(4,4,5,5,5-pentafluoropentylsulfanyl)pentoxy]phenyl]-2-phenylbut-1-enyl]benzene
SMILESCC/C(=C(\c1ccc(I)cc1)c1ccc(OCCCCCSCCCC(F)(F)C(F)(F)F)cc1)c1ccccc1
InChIInChI=1S/C32H34F5IOS/c1-2-29(24-10-5-3-6-11-24)30(25-12-16-27(38)17-13-25)26-14-18-28(19-15-26)39-21-7-4-8-22-40-23-9-20-31(33,34)32(35,36)37/h3,5-6,10-19H,2,4,7-9,20-23H2,1H3/b30-29-
InChIKeyFFMHNCRJOUFHSF-FLWNBWAVSA-N
MW688.58 g/mol
LogP10.92
Rot. Bonds15

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

1-iodo-4-[(E)-1-[4-[5-(4,4,5,5,5-pentafluoropentylsulfanyl)pentoxy]phenyl]-2-phenylbut-1-enyl]benzene (PubChem CID 18976480) has the molecular formula C32H34F5IOS and a molecular weight of 688.58 g/mol. Its IUPAC name is 1-iodo-4-[(E)-1-[4-[5-(4,4,5,5,5-pentafluoropentylsulfanyl)pentoxy]phenyl]-2-phenylbut-1-enyl]benzene.

Molecular Properties

Compound Name1-iodo-4-[(E)-1-[4-[5-(4,4,5,5,5-pentafluoropentylsulfanyl)pentoxy]phenyl]-2-phenylbut-1-enyl]benzene
PubChem CID18976480
Molecular FormulaC32H34F5IOS
Molecular Weight688.58 g/mol
Exact Mass688.13
IUPAC Name1-iodo-4-[(E)-1-[4-[5-(4,4,5,5,5-pentafluoropentylsulfanyl)pentoxy]phenyl]-2-phenylbut-1-enyl]benzene
SMILESCC/C(=C(\c1ccc(I)cc1)c1ccc(OCCCCCSCCCC(F)(F)C(F)(F)F)cc1)c1ccccc1
InChIInChI=1S/C32H34F5IOS/c1-2-29(24-10-5-3-6-11-24)30(25-12-16-27(38)17-13-25)26-14-18-28(19-15-26)39-21-7-4-8-22-40-23-9-20-31(33,34)32(35,36)37/h3,5-6,10-19H,2,4,7-9,20-23H2,1H3/b30-29-
InChIKeyFFMHNCRJOUFHSF-FLWNBWAVSA-N
XLogP10.92
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.58
LogP ≤ 510.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', '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-iodo-4-[(E)-1-[4-[5-(4,4,5,5,5-pentafluoropentylsulfanyl)pentoxy]phenyl]-2-phenylbut-1-enyl]benzene?
The IUPAC name of 1-iodo-4-[(E)-1-[4-[5-(4,4,5,5,5-pentafluoropentylsulfanyl)pentoxy]phenyl]-2-phenylbut-1-enyl]benzene (CID 18976480) is 1-iodo-4-[(E)-1-[4-[5-(4,4,5,5,5-pentafluoropentylsulfanyl)pentoxy]phenyl]-2-phenylbut-1-enyl]benzene.
What is the SMILES notation for 1-iodo-4-[(E)-1-[4-[5-(4,4,5,5,5-pentafluoropentylsulfanyl)pentoxy]phenyl]-2-phenylbut-1-enyl]benzene?
The canonical SMILES for 1-iodo-4-[(E)-1-[4-[5-(4,4,5,5,5-pentafluoropentylsulfanyl)pentoxy]phenyl]-2-phenylbut-1-enyl]benzene is CC/C(=C(\c1ccc(I)cc1)c1ccc(OCCCCCSCCCC(F)(F)C(F)(F)F)cc1)c1ccccc1.
What is the InChIKey of 1-iodo-4-[(E)-1-[4-[5-(4,4,5,5,5-pentafluoropentylsulfanyl)pentoxy]phenyl]-2-phenylbut-1-enyl]benzene?
The InChIKey is FFMHNCRJOUFHSF-FLWNBWAVSA-N. The full InChI is InChI=1S/C32H34F5IOS/c1-2-29(24-10-5-3-6-11-24)30(25-12-16-27(38)17-13-25)26-14-18-28(19-15-26)39-21-7-4-8-22-40-23-9-20-31(33,34)32(35,36)37/h3,5-6,10-19H,2,4,7-9,20-23H2,1H3/b30-29-.
What are the key properties of 1-iodo-4-[(E)-1-[4-[5-(4,4,5,5,5-pentafluoropentylsulfanyl)pentoxy]phenyl]-2-phenylbut-1-enyl]benzene?
1-iodo-4-[(E)-1-[4-[5-(4,4,5,5,5-pentafluoropentylsulfanyl)pentoxy]phenyl]-2-phenylbut-1-enyl]benzene has a molecular weight of 688.58 g/mol, XLogP of 10.92, 15 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-iodo-4-[(E)-1-[4-[5-(4,4,5,5,5-pentafluoropentylsulfanyl)pentoxy]phenyl]-2-phenylbut-1-enyl]benzene is sourced from PubChem (CID 18976480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).