4-(4-formylphenoxy)butyl-triphenylphosphanium bromide

C29H28BrO2P — CID 159011152

IUPAC4-(4-formylphenoxy)butyl-triphenylphosphanium bromide
SMILESO=Cc1ccc(OCCCC[P+](c2ccccc2)(c2ccccc2)c2ccccc2)cc1.[Br-]
InChIInChI=1S/C29H28O2P.BrH/c30-24-25-18-20-26(21-19-25)31-22-10-11-23-32(27-12-4-1-5-13-27,28-14-6-2-7-15-28)29-16-8-3-9-17-29;/h1-9,12-21,24H,10-11,22-23H2;1H/q+1;/p-1
InChIKeyJSMRZVZMBIBRSK-UHFFFAOYSA-M
MW519.42 g/mol
LogP2.66
Rot. Bonds10

About 4-(4-formylphenoxy)butyl-triphenylphosphanium bromide

4-(4-formylphenoxy)butyl-triphenylphosphanium bromide (PubChem CID 159011152) has the molecular formula C29H28BrO2P and a molecular weight of 519.42 g/mol. Its IUPAC name is 4-(4-formylphenoxy)butyl-triphenylphosphanium bromide.

Molecular Properties

Compound Name4-(4-formylphenoxy)butyl-triphenylphosphanium bromide
PubChem CID159011152
Molecular FormulaC29H28BrO2P
Molecular Weight519.42 g/mol
Exact Mass518.10
IUPAC Name4-(4-formylphenoxy)butyl-triphenylphosphanium bromide
SMILESO=Cc1ccc(OCCCC[P+](c2ccccc2)(c2ccccc2)c2ccccc2)cc1.[Br-]
InChIInChI=1S/C29H28O2P.BrH/c30-24-25-18-20-26(21-19-25)31-22-10-11-23-32(27-12-4-1-5-13-27,28-14-6-2-7-15-28)29-16-8-3-9-17-29;/h1-9,12-21,24H,10-11,22-23H2;1H/q+1;/p-1
InChIKeyJSMRZVZMBIBRSK-UHFFFAOYSA-M
XLogP2.66
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.42
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

6-phenoxyhexyl(triphenyl)phosphanium
CID 71515133
4-[12-(4-formylphenoxy)dodecoxy]benzaldehyde
CID 19038503
4-[5-(4-formylphenoxy)pentoxy]benzaldehyde
CID 6421022
4-[4-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]phenoxy]butyl-triphenylphosphanium
CID 44589590
3-[4-[(1E,6E)-3,5-dioxo-7-[4-(3-triphenylphosphaniumylpropoxy)phenyl]hepta-1,6-dienyl]phenoxy]propyl-triphenylphosphanium
CID 121296324
4-(3-phenylbutoxy)benzaldehyde
CID 87224649
4-[4-[(E)-2-(3,5-diacetyloxyphenyl)ethenyl]phenoxy]butyl-triphenylphosphanium iodide
CID 44589591
4-(16-hydroxyhexadecoxy)benzaldehyde
CID 22987553
4-icosoxybenzaldehyde
CID 23127488
4-[4-(4-formylphenoxy)butyl]benzaldehyde
CID 87112127
4-(6-hydroxyhexoxy)benzaldehyde
CID 15051082
4-[6-(4-bromophenoxy)hexoxy]benzaldehyde
CID 155015621

Frequently Asked Questions

What is the IUPAC name of 4-(4-formylphenoxy)butyl-triphenylphosphanium bromide?
The IUPAC name of 4-(4-formylphenoxy)butyl-triphenylphosphanium bromide (CID 159011152) is 4-(4-formylphenoxy)butyl-triphenylphosphanium bromide.
What is the SMILES notation for 4-(4-formylphenoxy)butyl-triphenylphosphanium bromide?
The canonical SMILES for 4-(4-formylphenoxy)butyl-triphenylphosphanium bromide is O=Cc1ccc(OCCCC[P+](c2ccccc2)(c2ccccc2)c2ccccc2)cc1.[Br-].
What is the InChIKey of 4-(4-formylphenoxy)butyl-triphenylphosphanium bromide?
The InChIKey is JSMRZVZMBIBRSK-UHFFFAOYSA-M. The full InChI is InChI=1S/C29H28O2P.BrH/c30-24-25-18-20-26(21-19-25)31-22-10-11-23-32(27-12-4-1-5-13-27,28-14-6-2-7-15-28)29-16-8-3-9-17-29;/h1-9,12-21,24H,10-11,22-23H2;1H/q+1;/p-1.
What are the key properties of 4-(4-formylphenoxy)butyl-triphenylphosphanium bromide?
4-(4-formylphenoxy)butyl-triphenylphosphanium bromide has a molecular weight of 519.42 g/mol, XLogP of 2.66, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-formylphenoxy)butyl-triphenylphosphanium bromide is sourced from PubChem (CID 159011152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).