[3-(2-formylphenoxy)-2-hydroxypropyl]-triphenylphosphanium;hydrobromide

C28H27BrO3P+ — CID 126958886

IUPAC[3-(2-formylphenoxy)-2-hydroxypropyl]-triphenylphosphanium;hydrobromide
SMILESBr.O=Cc1ccccc1OCC(O)C[P+](c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C28H26O3P.BrH/c29-20-23-12-10-11-19-28(23)31-21-24(30)22-32(25-13-4-1-5-14-25,26-15-6-2-7-16-26)27-17-8-3-9-18-27;/h1-20,24,30H,21-22H2;1H/q+1;
InChIKeyOPICXSNFYYEYHQ-UHFFFAOYSA-N
MW522.40 g/mol
LogP4.81
Rot. Bonds9

About [3-(2-formylphenoxy)-2-hydroxypropyl]-triphenylphosphanium;hydrobromide

[3-(2-formylphenoxy)-2-hydroxypropyl]-triphenylphosphanium;hydrobromide (PubChem CID 126958886) has the molecular formula C28H27BrO3P+ and a molecular weight of 522.40 g/mol. Its IUPAC name is [3-(2-formylphenoxy)-2-hydroxypropyl]-triphenylphosphanium;hydrobromide.

Molecular Properties

Compound Name[3-(2-formylphenoxy)-2-hydroxypropyl]-triphenylphosphanium;hydrobromide
PubChem CID126958886
Molecular FormulaC28H27BrO3P+
Molecular Weight522.40 g/mol
Exact Mass521.09
IUPAC Name[3-(2-formylphenoxy)-2-hydroxypropyl]-triphenylphosphanium;hydrobromide
SMILESBr.O=Cc1ccccc1OCC(O)C[P+](c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C28H26O3P.BrH/c29-20-23-12-10-11-19-28(23)31-21-24(30)22-32(25-13-4-1-5-14-25,26-15-6-2-7-16-26)27-17-8-3-9-18-27;/h1-20,24,30H,21-22H2;1H/q+1;
InChIKeyOPICXSNFYYEYHQ-UHFFFAOYSA-N
XLogP4.81
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.40
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(3-amino-2-hydroxypropoxy)benzaldehyde
CID 88848281
2-[4-(2-formylphenoxy)butoxy]benzaldehyde
CID 3090117
2-(2-formylphenoxy)acetic acid;hydrate
CID 172655034
2-(3-phenoxypropoxy)benzaldehyde
CID 60665355
2-(4-hydroxybutoxy)benzaldehyde
CID 60773519
2-ethoxybenzaldehyde;hydrofluoride
CID 157329385
2-[(E)-4-oxo-2-phenylpent-2-enoxy]benzaldehyde
CID 101421185
2-(2-hydroxy-2-methylpropoxy)benzaldehyde
CID 60884222
3-[2-[(Z)-prop-1-enyl]phenoxy]propane-1,2-diol
CID 66896080
2-[2-(3-oxopropyl)octoxy]benzaldehyde
CID 57292995
2-(2,3-dihydroxypropoxy)-3-methoxybenzaldehyde
CID 82850307
ethyl (2-formylphenoxy)methyl carbonate
CID 87319171

Frequently Asked Questions

What is the IUPAC name of [3-(2-formylphenoxy)-2-hydroxypropyl]-triphenylphosphanium;hydrobromide?
The IUPAC name of [3-(2-formylphenoxy)-2-hydroxypropyl]-triphenylphosphanium;hydrobromide (CID 126958886) is [3-(2-formylphenoxy)-2-hydroxypropyl]-triphenylphosphanium;hydrobromide.
What is the SMILES notation for [3-(2-formylphenoxy)-2-hydroxypropyl]-triphenylphosphanium;hydrobromide?
The canonical SMILES for [3-(2-formylphenoxy)-2-hydroxypropyl]-triphenylphosphanium;hydrobromide is Br.O=Cc1ccccc1OCC(O)C[P+](c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of [3-(2-formylphenoxy)-2-hydroxypropyl]-triphenylphosphanium;hydrobromide?
The InChIKey is OPICXSNFYYEYHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26O3P.BrH/c29-20-23-12-10-11-19-28(23)31-21-24(30)22-32(25-13-4-1-5-14-25,26-15-6-2-7-16-26)27-17-8-3-9-18-27;/h1-20,24,30H,21-22H2;1H/q+1;.
What are the key properties of [3-(2-formylphenoxy)-2-hydroxypropyl]-triphenylphosphanium;hydrobromide?
[3-(2-formylphenoxy)-2-hydroxypropyl]-triphenylphosphanium;hydrobromide has a molecular weight of 522.40 g/mol, XLogP of 4.81, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-formylphenoxy)-2-hydroxypropyl]-triphenylphosphanium;hydrobromide is sourced from PubChem (CID 126958886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).