[4-bromo-3-(2-methoxyethoxy)phenyl]methyl-triphenylphosphanium bromide

C28H27Br2O2P — CID 158114324

IUPAC[4-bromo-3-(2-methoxyethoxy)phenyl]methyl-triphenylphosphanium bromide
SMILESCOCCOc1cc(C[P+](c2ccccc2)(c2ccccc2)c2ccccc2)ccc1Br.[Br-]
InChIInChI=1S/C28H27BrO2P.BrH/c1-30-19-20-31-28-21-23(17-18-27(28)29)22-32(24-11-5-2-6-12-24,25-13-7-3-8-14-25)26-15-9-4-10-16-26;/h2-18,21H,19-20,22H2,1H3;1H/q+1;/p-1
InChIKeyFQUSYZRVFXEEQV-UHFFFAOYSA-M
MW586.30 g/mol
LogP2.97
Rot. Bonds9

About [4-bromo-3-(2-methoxyethoxy)phenyl]methyl-triphenylphosphanium bromide

[4-bromo-3-(2-methoxyethoxy)phenyl]methyl-triphenylphosphanium bromide (PubChem CID 158114324) has the molecular formula C28H27Br2O2P and a molecular weight of 586.30 g/mol. Its IUPAC name is [4-bromo-3-(2-methoxyethoxy)phenyl]methyl-triphenylphosphanium bromide.

Molecular Properties

Compound Name[4-bromo-3-(2-methoxyethoxy)phenyl]methyl-triphenylphosphanium bromide
PubChem CID158114324
Molecular FormulaC28H27Br2O2P
Molecular Weight586.30 g/mol
Exact Mass584.01
IUPAC Name[4-bromo-3-(2-methoxyethoxy)phenyl]methyl-triphenylphosphanium bromide
SMILESCOCCOc1cc(C[P+](c2ccccc2)(c2ccccc2)c2ccccc2)ccc1Br.[Br-]
InChIInChI=1S/C28H27BrO2P.BrH/c1-30-19-20-31-28-21-23(17-18-27(28)29)22-32(24-11-5-2-6-12-24,25-13-7-3-8-14-25)26-15-9-4-10-16-26;/h2-18,21H,19-20,22H2,1H3;1H/q+1;/p-1
InChIKeyFQUSYZRVFXEEQV-UHFFFAOYSA-M
XLogP2.97
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500586.30
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[3,4-bis(methoxymethoxy)phenyl]methyl-triphenylphosphanium
CID 22381105
(4-fluoro-3-methoxyphenyl)methyl-triphenylphosphanium bromide
CID 86613401
[3-(methoxymethyl)phenyl]methyl-triphenylphosphanium bromide
CID 45043532
[4-[8-[2,6-dimethoxy-4-(triphenylphosphaniumylmethyl)phenoxy]octoxy]-3,5-dimethoxyphenyl]methyl-triphenylphosphanium
CID 101025478
(3,5-dimethoxy-4-methylphenyl)methyl-triphenylphosphanium
CID 161133355
2-[2-[2-[2,5-dibromo-4-[2-[2-(2-triphenylphosphaniumylethoxy)ethoxy]ethoxy]phenoxy]ethoxy]ethoxy]ethyl-triphenylphosphanium
CID 102205183
triphenyl-[(3,4,5-trimethoxyphenyl)methyl]phosphanium;hydrochloride
CID 126958760
triphenyl-[(3,4,5-trimethoxyphenyl)methyl]phosphanium chloride
CID 10552678
(3-acetyloxy-4-methoxycarbonylphenyl)methyl-triphenylphosphanium
CID 18789576
3-bicyclo[4.2.0]octa-1(6),2,4,7-tetraenylmethyl(triphenyl)phosphanium
CID 88650870
(4-ethoxyphenyl)methyl-triphenylphosphanium bromide
CID 2724470
[3-(2-methoxy-2-oxoethyl)phenyl]methyl-triphenylphosphanium bromide
CID 88721522

Frequently Asked Questions

What is the IUPAC name of [4-bromo-3-(2-methoxyethoxy)phenyl]methyl-triphenylphosphanium bromide?
The IUPAC name of [4-bromo-3-(2-methoxyethoxy)phenyl]methyl-triphenylphosphanium bromide (CID 158114324) is [4-bromo-3-(2-methoxyethoxy)phenyl]methyl-triphenylphosphanium bromide.
What is the SMILES notation for [4-bromo-3-(2-methoxyethoxy)phenyl]methyl-triphenylphosphanium bromide?
The canonical SMILES for [4-bromo-3-(2-methoxyethoxy)phenyl]methyl-triphenylphosphanium bromide is COCCOc1cc(C[P+](c2ccccc2)(c2ccccc2)c2ccccc2)ccc1Br.[Br-].
What is the InChIKey of [4-bromo-3-(2-methoxyethoxy)phenyl]methyl-triphenylphosphanium bromide?
The InChIKey is FQUSYZRVFXEEQV-UHFFFAOYSA-M. The full InChI is InChI=1S/C28H27BrO2P.BrH/c1-30-19-20-31-28-21-23(17-18-27(28)29)22-32(24-11-5-2-6-12-24,25-13-7-3-8-14-25)26-15-9-4-10-16-26;/h2-18,21H,19-20,22H2,1H3;1H/q+1;/p-1.
What are the key properties of [4-bromo-3-(2-methoxyethoxy)phenyl]methyl-triphenylphosphanium bromide?
[4-bromo-3-(2-methoxyethoxy)phenyl]methyl-triphenylphosphanium bromide has a molecular weight of 586.30 g/mol, XLogP of 2.97, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-bromo-3-(2-methoxyethoxy)phenyl]methyl-triphenylphosphanium bromide is sourced from PubChem (CID 158114324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).