4-[4-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]phenoxy]butyl-triphenylphosphanium

C36H34O3P+ — CID 44589590

IUPAC4-[4-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]phenoxy]butyl-triphenylphosphanium
SMILESOc1cc(O)cc(/C=C/c2ccc(OCCCC[P+](c3ccccc3)(c3ccccc3)c3ccccc3)cc2)c1
InChIInChI=1S/C36H33O3P/c37-31-26-30(27-32(38)28-31)19-18-29-20-22-33(23-21-29)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)/p+1/b19-18+
InChIKeyVLWYDTAYPRAXCP-VHEBQXMUSA-O
MW545.64 g/mol
LogP7.42
Rot. Bonds11

About 4-[4-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]phenoxy]butyl-triphenylphosphanium

4-[4-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]phenoxy]butyl-triphenylphosphanium (PubChem CID 44589590) has the molecular formula C36H34O3P+ and a molecular weight of 545.64 g/mol. Its IUPAC name is 4-[4-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]phenoxy]butyl-triphenylphosphanium.

Molecular Properties

Compound Name4-[4-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]phenoxy]butyl-triphenylphosphanium
PubChem CID44589590
Molecular FormulaC36H34O3P+
Molecular Weight545.64 g/mol
Exact Mass545.22
IUPAC Name4-[4-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]phenoxy]butyl-triphenylphosphanium
SMILESOc1cc(O)cc(/C=C/c2ccc(OCCCC[P+](c3ccccc3)(c3ccccc3)c3ccccc3)cc2)c1
InChIInChI=1S/C36H33O3P/c37-31-26-30(27-32(38)28-31)19-18-29-20-22-33(23-21-29)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)/p+1/b19-18+
InChIKeyVLWYDTAYPRAXCP-VHEBQXMUSA-O
XLogP7.42
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.64
LogP ≤ 57.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[3-hydroxy-5-[(E)-2-(4-hydroxyphenyl)ethenyl]phenoxy]butyl-triphenylphosphanium iodide
CID 171355772
4-[4-[(E)-2-(3,5-diacetyloxyphenyl)ethenyl]phenoxy]butyl-triphenylphosphanium iodide
CID 44589591
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
6-phenoxyhexyl(triphenyl)phosphanium
CID 71515133
4-[4-(aminomethyl)-3-hydroxyphenoxy]butyl-triphenylphosphanium
CID 155013002
5-[2-(4-propoxyphenyl)ethenyl]benzene-1,3-diol
CID 67436297
6-[4-[3-oxo-3-(3,4,5-trimethoxyphenyl)prop-1-enyl]phenoxy]hexyl-triphenylphosphanium
CID 171151855
5-[(E)-2-(4-ethoxyphenyl)ethenyl]benzene-1,3-diol
CID 57478509
6-[4-[(Z)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-oxoprop-1-enyl]phenoxy]hexyl-triphenylphosphanium bromide
CID 146077793
1-(4-methylpentoxy)-4-[(E)-2-phenylethenyl]benzene
CID 118960625
2-[4-[2-(3,5-dihydroxyphenyl)ethenyl]phenoxy]acetic acid
CID 75052814

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]phenoxy]butyl-triphenylphosphanium?
The IUPAC name of 4-[4-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]phenoxy]butyl-triphenylphosphanium (CID 44589590) is 4-[4-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]phenoxy]butyl-triphenylphosphanium.
What is the SMILES notation for 4-[4-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]phenoxy]butyl-triphenylphosphanium?
The canonical SMILES for 4-[4-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]phenoxy]butyl-triphenylphosphanium is Oc1cc(O)cc(/C=C/c2ccc(OCCCC[P+](c3ccccc3)(c3ccccc3)c3ccccc3)cc2)c1.
What is the InChIKey of 4-[4-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]phenoxy]butyl-triphenylphosphanium?
The InChIKey is VLWYDTAYPRAXCP-VHEBQXMUSA-O. The full InChI is InChI=1S/C36H33O3P/c37-31-26-30(27-32(38)28-31)19-18-29-20-22-33(23-21-29)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)/p+1/b19-18+.
What are the key properties of 4-[4-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]phenoxy]butyl-triphenylphosphanium?
4-[4-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]phenoxy]butyl-triphenylphosphanium has a molecular weight of 545.64 g/mol, XLogP of 7.42, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]phenoxy]butyl-triphenylphosphanium is sourced from PubChem (CID 44589590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).