4-[3-hydroxy-5-[(E)-2-(4-hydroxyphenyl)ethenyl]phenoxy]butyl-triphenylphosphanium iodide

C36H34IO3P — CID 171355772

IUPAC4-[3-hydroxy-5-[(E)-2-(4-hydroxyphenyl)ethenyl]phenoxy]butyl-triphenylphosphanium iodide
SMILESOc1ccc(/C=C/c2cc(O)cc(OCCCC[P+](c3ccccc3)(c3ccccc3)c3ccccc3)c2)cc1.[I-]
InChIInChI=1S/C36H33O3P.HI/c37-31-22-20-29(21-23-31)18-19-30-26-32(38)28-33(27-30)39-24-10-11-25-40(34-12-4-1-5-13-34,35-14-6-2-7-15-35)36-16-8-3-9-17-36;/h1-9,12-23,26-28H,10-11,24-25H2,(H-,37,38);1H/b19-18+;
InChIKeyOLDUENZVABIZJD-LTRPLHCISA-N
MW672.54 g/mol
LogP4.43
Rot. Bonds11

About 4-[3-hydroxy-5-[(E)-2-(4-hydroxyphenyl)ethenyl]phenoxy]butyl-triphenylphosphanium iodide

4-[3-hydroxy-5-[(E)-2-(4-hydroxyphenyl)ethenyl]phenoxy]butyl-triphenylphosphanium iodide (PubChem CID 171355772) has the molecular formula C36H34IO3P and a molecular weight of 672.54 g/mol. Its IUPAC name is 4-[3-hydroxy-5-[(E)-2-(4-hydroxyphenyl)ethenyl]phenoxy]butyl-triphenylphosphanium iodide.

Molecular Properties

Compound Name4-[3-hydroxy-5-[(E)-2-(4-hydroxyphenyl)ethenyl]phenoxy]butyl-triphenylphosphanium iodide
PubChem CID171355772
Molecular FormulaC36H34IO3P
Molecular Weight672.54 g/mol
Exact Mass672.13
IUPAC Name4-[3-hydroxy-5-[(E)-2-(4-hydroxyphenyl)ethenyl]phenoxy]butyl-triphenylphosphanium iodide
SMILESOc1ccc(/C=C/c2cc(O)cc(OCCCC[P+](c3ccccc3)(c3ccccc3)c3ccccc3)c2)cc1.[I-]
InChIInChI=1S/C36H33O3P.HI/c37-31-22-20-29(21-23-31)18-19-30-26-32(38)28-33(27-30)39-24-10-11-25-40(34-12-4-1-5-13-34,35-14-6-2-7-15-35)36-16-8-3-9-17-36;/h1-9,12-23,26-28H,10-11,24-25H2,(H-,37,38);1H/b19-18+;
InChIKeyOLDUENZVABIZJD-LTRPLHCISA-N
XLogP4.43
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500672.54
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[4-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]phenoxy]butyl-triphenylphosphanium
CID 44589590
4-[4-[(E)-2-(3,5-diacetyloxyphenyl)ethenyl]phenoxy]butyl-triphenylphosphanium iodide
CID 44589591
3-[(E)-2-(4-hydroxyphenyl)ethenyl]-5-propoxyphenol
CID 57478513
6-phenoxyhexyl(triphenyl)phosphanium
CID 71515133
3-[4-[(1E,6E)-3,5-dioxo-7-[4-(3-triphenylphosphaniumylpropoxy)phenyl]hepta-1,6-dienyl]phenoxy]propyl-triphenylphosphanium
CID 121296324
4-(4-formylphenoxy)butyl-triphenylphosphanium bromide
CID 159011152
4-[4-(aminomethyl)-3-hydroxyphenoxy]butyl-triphenylphosphanium
CID 155013002
O-silyl resveratrol
CID 171364243
6-[4-[3-oxo-3-(3,4,5-trimethoxyphenyl)prop-1-enyl]phenoxy]hexyl-triphenylphosphanium
CID 171151855
4-[(E)-2-[3,5-bis(prop-2-enoxy)phenyl]ethenyl]phenol
CID 174686350
14-(4-ethoxycarbonyl-3-hydroxy-5-methylphenoxy)tetradecyl-triphenylphosphanium
CID 155565859
5-[2-(4-hydroxyphenyl)ethenyl]benzene-1,3-diol;methane
CID 74438837

Frequently Asked Questions

What is the IUPAC name of 4-[3-hydroxy-5-[(E)-2-(4-hydroxyphenyl)ethenyl]phenoxy]butyl-triphenylphosphanium iodide?
The IUPAC name of 4-[3-hydroxy-5-[(E)-2-(4-hydroxyphenyl)ethenyl]phenoxy]butyl-triphenylphosphanium iodide (CID 171355772) is 4-[3-hydroxy-5-[(E)-2-(4-hydroxyphenyl)ethenyl]phenoxy]butyl-triphenylphosphanium iodide.
What is the SMILES notation for 4-[3-hydroxy-5-[(E)-2-(4-hydroxyphenyl)ethenyl]phenoxy]butyl-triphenylphosphanium iodide?
The canonical SMILES for 4-[3-hydroxy-5-[(E)-2-(4-hydroxyphenyl)ethenyl]phenoxy]butyl-triphenylphosphanium iodide is Oc1ccc(/C=C/c2cc(O)cc(OCCCC[P+](c3ccccc3)(c3ccccc3)c3ccccc3)c2)cc1.[I-].
What is the InChIKey of 4-[3-hydroxy-5-[(E)-2-(4-hydroxyphenyl)ethenyl]phenoxy]butyl-triphenylphosphanium iodide?
The InChIKey is OLDUENZVABIZJD-LTRPLHCISA-N. The full InChI is InChI=1S/C36H33O3P.HI/c37-31-22-20-29(21-23-31)18-19-30-26-32(38)28-33(27-30)39-24-10-11-25-40(34-12-4-1-5-13-34,35-14-6-2-7-15-35)36-16-8-3-9-17-36;/h1-9,12-23,26-28H,10-11,24-25H2,(H-,37,38);1H/b19-18+;.
What are the key properties of 4-[3-hydroxy-5-[(E)-2-(4-hydroxyphenyl)ethenyl]phenoxy]butyl-triphenylphosphanium iodide?
4-[3-hydroxy-5-[(E)-2-(4-hydroxyphenyl)ethenyl]phenoxy]butyl-triphenylphosphanium iodide has a molecular weight of 672.54 g/mol, XLogP of 4.43, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-hydroxy-5-[(E)-2-(4-hydroxyphenyl)ethenyl]phenoxy]butyl-triphenylphosphanium iodide is sourced from PubChem (CID 171355772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).