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

C40H38IO5P — CID 44589591

IUPAC4-[4-[(E)-2-(3,5-diacetyloxyphenyl)ethenyl]phenoxy]butyl-triphenylphosphanium iodide
SMILESCC(=O)Oc1cc(/C=C/c2ccc(OCCCC[P+](c3ccccc3)(c3ccccc3)c3ccccc3)cc2)cc(OC(C)=O)c1.[I-]
InChIInChI=1S/C40H38O5P.HI/c1-31(41)44-36-28-34(29-37(30-36)45-32(2)42)21-20-33-22-24-35(25-23-33)43-26-12-13-27-46(38-14-6-3-7-15-38,39-16-8-4-9-17-39)40-18-10-5-11-19-40;/h3-11,14-25,28-30H,12-13,26-27H2,1-2H3;1H/q+1;/p-1/b21-20+;
InChIKeyUNZILPZQNXKHKH-ANVLNOONSA-M
MW756.62 g/mol
LogP4.86
Rot. Bonds13

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

4-[4-[(E)-2-(3,5-diacetyloxyphenyl)ethenyl]phenoxy]butyl-triphenylphosphanium iodide (PubChem CID 44589591) has the molecular formula C40H38IO5P and a molecular weight of 756.62 g/mol. Its IUPAC name is 4-[4-[(E)-2-(3,5-diacetyloxyphenyl)ethenyl]phenoxy]butyl-triphenylphosphanium iodide.

Molecular Properties

Compound Name4-[4-[(E)-2-(3,5-diacetyloxyphenyl)ethenyl]phenoxy]butyl-triphenylphosphanium iodide
PubChem CID44589591
Molecular FormulaC40H38IO5P
Molecular Weight756.62 g/mol
Exact Mass756.15
IUPAC Name4-[4-[(E)-2-(3,5-diacetyloxyphenyl)ethenyl]phenoxy]butyl-triphenylphosphanium iodide
SMILESCC(=O)Oc1cc(/C=C/c2ccc(OCCCC[P+](c3ccccc3)(c3ccccc3)c3ccccc3)cc2)cc(OC(C)=O)c1.[I-]
InChIInChI=1S/C40H38O5P.HI/c1-31(41)44-36-28-34(29-37(30-36)45-32(2)42)21-20-33-22-24-35(25-23-33)43-26-12-13-27-46(38-14-6-3-7-15-38,39-16-8-4-9-17-39)40-18-10-5-11-19-40;/h3-11,14-25,28-30H,12-13,26-27H2,1-2H3;1H/q+1;/p-1/b21-20+;
InChIKeyUNZILPZQNXKHKH-ANVLNOONSA-M
XLogP4.86
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500756.62
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', '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-[3-hydroxy-5-[(E)-2-(4-hydroxyphenyl)ethenyl]phenoxy]butyl-triphenylphosphanium iodide
CID 171355772
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
10-[4-(3-acetyloxy-1,4-dioxonaphthalen-2-yl)phenoxy]decyl-triphenylphosphanium bromide
CID 71462884
6-[4-[3-oxo-3-(3,4,5-trimethoxyphenyl)prop-1-enyl]phenoxy]hexyl-triphenylphosphanium
CID 171151855
[4-[(E)-2-(3-acetyloxy-5-methoxyphenyl)ethenyl]phenyl] acetate
CID 155042421
6-[4-[(Z)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-oxoprop-1-enyl]phenoxy]hexyl-triphenylphosphanium bromide
CID 146077793
4-[4-[(E)-2-(3,5-diacetyloxyphenyl)ethenyl]phenoxy]-4-oxobutanoic acid
CID 159057426
6-phenoxyhexyl(triphenyl)phosphanium
CID 71515133
[4-[(E)-2-[3,5-bis(methoxymethoxy)phenyl]ethenyl]phenyl] acetate
CID 6918862
[4-[(E)-2-(3-acetyloxy-5-methylphenyl)ethenyl]phenyl] acetate
CID 59301729

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(E)-2-(3,5-diacetyloxyphenyl)ethenyl]phenoxy]butyl-triphenylphosphanium iodide?
The IUPAC name of 4-[4-[(E)-2-(3,5-diacetyloxyphenyl)ethenyl]phenoxy]butyl-triphenylphosphanium iodide (CID 44589591) is 4-[4-[(E)-2-(3,5-diacetyloxyphenyl)ethenyl]phenoxy]butyl-triphenylphosphanium iodide.
What is the SMILES notation for 4-[4-[(E)-2-(3,5-diacetyloxyphenyl)ethenyl]phenoxy]butyl-triphenylphosphanium iodide?
The canonical SMILES for 4-[4-[(E)-2-(3,5-diacetyloxyphenyl)ethenyl]phenoxy]butyl-triphenylphosphanium iodide is CC(=O)Oc1cc(/C=C/c2ccc(OCCCC[P+](c3ccccc3)(c3ccccc3)c3ccccc3)cc2)cc(OC(C)=O)c1.[I-].
What is the InChIKey of 4-[4-[(E)-2-(3,5-diacetyloxyphenyl)ethenyl]phenoxy]butyl-triphenylphosphanium iodide?
The InChIKey is UNZILPZQNXKHKH-ANVLNOONSA-M. The full InChI is InChI=1S/C40H38O5P.HI/c1-31(41)44-36-28-34(29-37(30-36)45-32(2)42)21-20-33-22-24-35(25-23-33)43-26-12-13-27-46(38-14-6-3-7-15-38,39-16-8-4-9-17-39)40-18-10-5-11-19-40;/h3-11,14-25,28-30H,12-13,26-27H2,1-2H3;1H/q+1;/p-1/b21-20+;.
What are the key properties of 4-[4-[(E)-2-(3,5-diacetyloxyphenyl)ethenyl]phenoxy]butyl-triphenylphosphanium iodide?
4-[4-[(E)-2-(3,5-diacetyloxyphenyl)ethenyl]phenoxy]butyl-triphenylphosphanium iodide has a molecular weight of 756.62 g/mol, XLogP of 4.86, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(E)-2-(3,5-diacetyloxyphenyl)ethenyl]phenoxy]butyl-triphenylphosphanium iodide is sourced from PubChem (CID 44589591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).