(4-ethoxyphenyl)methyl-triphenylphosphanium bromide

C27H26BrOP — CID 2724470

IUPAC(4-ethoxyphenyl)methyl-triphenylphosphanium bromide
SMILESCCOc1ccc(C[P+](c2ccccc2)(c2ccccc2)c2ccccc2)cc1.[Br-]
InChIInChI=1S/C27H26OP.BrH/c1-2-28-24-20-18-23(19-21-24)22-29(25-12-6-3-7-13-25,26-14-8-4-9-15-26)27-16-10-5-11-17-27;/h3-21H,2,22H2,1H3;1H/q+1;/p-1
InChIKeyMZBKKJRCQNVENM-UHFFFAOYSA-M
MW477.38 g/mol
LogP2.58
Rot. Bonds7

About (4-ethoxyphenyl)methyl-triphenylphosphanium bromide

(4-ethoxyphenyl)methyl-triphenylphosphanium bromide (PubChem CID 2724470) has the molecular formula C27H26BrOP and a molecular weight of 477.38 g/mol. Its IUPAC name is (4-ethoxyphenyl)methyl-triphenylphosphanium bromide.

Molecular Properties

Compound Name(4-ethoxyphenyl)methyl-triphenylphosphanium bromide
PubChem CID2724470
Molecular FormulaC27H26BrOP
Molecular Weight477.38 g/mol
Exact Mass476.09
IUPAC Name(4-ethoxyphenyl)methyl-triphenylphosphanium bromide
SMILESCCOc1ccc(C[P+](c2ccccc2)(c2ccccc2)c2ccccc2)cc1.[Br-]
InChIInChI=1S/C27H26OP.BrH/c1-2-28-24-20-18-23(19-21-24)22-29(25-12-6-3-7-13-25,26-14-8-4-9-15-26)27-16-10-5-11-17-27;/h3-21H,2,22H2,1H3;1H/q+1;/p-1
InChIKeyMZBKKJRCQNVENM-UHFFFAOYSA-M
XLogP2.58
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.38
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(4-ethoxyphenyl)methyl-triphenylphosphanium;dihydrochloride
CID 174834857
[4-(4-phenoxybutoxy)phenyl]methyl-triphenylphosphanium chloride
CID 23124752
(4-butoxyphenyl)methyl-triphenylphosphanium acetate
CID 87191199
benzyl-[4-(2-(18F)fluoroethoxy)phenyl]-diphenylphosphanium bromide
CID 162029575
triphenyl-[[4-(4-phenylbutoxy)phenyl]methyl]phosphanium
CID 23124762
triphenyl-[[4-(trifluoromethoxy)phenyl]methyl]phosphanium bromide
CID 22407658
[4-(3-cyanobutoxy)phenyl]methyl-triphenylphosphanium
CID 19808921
[4-[tert-butyl(dimethyl)silyl]oxyphenyl]methyl-triphenylphosphanium bromide
CID 10393091
benzyl(triphenyl)phosphanium;manganese(2+);dichloride
CID 175569574
benzyl(triphenyl)phosphanium;phosphane;iodide
CID 174958037
arsane;benzyl(triphenyl)phosphanium;chloride
CID 174558543
1-(2-bromopropyl)-4-ethoxybenzene
CID 82254885

Frequently Asked Questions

What is the IUPAC name of (4-ethoxyphenyl)methyl-triphenylphosphanium bromide?
The IUPAC name of (4-ethoxyphenyl)methyl-triphenylphosphanium bromide (CID 2724470) is (4-ethoxyphenyl)methyl-triphenylphosphanium bromide.
What is the SMILES notation for (4-ethoxyphenyl)methyl-triphenylphosphanium bromide?
The canonical SMILES for (4-ethoxyphenyl)methyl-triphenylphosphanium bromide is CCOc1ccc(C[P+](c2ccccc2)(c2ccccc2)c2ccccc2)cc1.[Br-].
What is the InChIKey of (4-ethoxyphenyl)methyl-triphenylphosphanium bromide?
The InChIKey is MZBKKJRCQNVENM-UHFFFAOYSA-M. The full InChI is InChI=1S/C27H26OP.BrH/c1-2-28-24-20-18-23(19-21-24)22-29(25-12-6-3-7-13-25,26-14-8-4-9-15-26)27-16-10-5-11-17-27;/h3-21H,2,22H2,1H3;1H/q+1;/p-1.
What are the key properties of (4-ethoxyphenyl)methyl-triphenylphosphanium bromide?
(4-ethoxyphenyl)methyl-triphenylphosphanium bromide has a molecular weight of 477.38 g/mol, XLogP of 2.58, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4-ethoxyphenyl)methyl-triphenylphosphanium bromide is sourced from PubChem (CID 2724470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).