[3-(3,4-dimethoxyphenyl)-3-hydroxypropyl]-triphenylphosphanium

C29H30O3P+ — CID 11284069

IUPAC[3-(3,4-dimethoxyphenyl)-3-hydroxypropyl]-triphenylphosphanium
SMILESCOc1ccc(C(O)CC[P+](c2ccccc2)(c2ccccc2)c2ccccc2)cc1OC
InChIInChI=1S/C29H30O3P/c1-31-28-19-18-23(22-29(28)32-2)27(30)20-21-33(24-12-6-3-7-13-24,25-14-8-4-9-15-25)26-16-10-5-11-17-26/h3-19,22,27,30H,20-21H2,1-2H3/q+1
InChIKeyLNCVJTRRKCADQK-UHFFFAOYSA-N
MW457.53 g/mol
LogP5.12
Rot. Bonds9

About [3-(3,4-dimethoxyphenyl)-3-hydroxypropyl]-triphenylphosphanium

[3-(3,4-dimethoxyphenyl)-3-hydroxypropyl]-triphenylphosphanium (PubChem CID 11284069) has the molecular formula C29H30O3P+ and a molecular weight of 457.53 g/mol. Its IUPAC name is [3-(3,4-dimethoxyphenyl)-3-hydroxypropyl]-triphenylphosphanium.

Molecular Properties

Compound Name[3-(3,4-dimethoxyphenyl)-3-hydroxypropyl]-triphenylphosphanium
PubChem CID11284069
Molecular FormulaC29H30O3P+
Molecular Weight457.53 g/mol
Exact Mass457.19
IUPAC Name[3-(3,4-dimethoxyphenyl)-3-hydroxypropyl]-triphenylphosphanium
SMILESCOc1ccc(C(O)CC[P+](c2ccccc2)(c2ccccc2)c2ccccc2)cc1OC
InChIInChI=1S/C29H30O3P/c1-31-28-19-18-23(22-29(28)32-2)27(30)20-21-33(24-12-6-3-7-13-24,25-14-8-4-9-15-25)26-16-10-5-11-17-26/h3-19,22,27,30H,20-21H2,1-2H3/q+1
InChIKeyLNCVJTRRKCADQK-UHFFFAOYSA-N
XLogP5.12
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.53
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1,6-bis(3,4-dimethoxyphenyl)hexane-1,6-diol
CID 118987415
(1S)-1-(3,4-dimethoxyphenyl)propane-1,3-diol
CID 92978371
1-(3,4-dimethoxyphenyl)-4-methylpentan-1-ol
CID 61099857
1-(3,4-dimethoxyphenyl)-3-(N-methylanilino)propan-1-ol
CID 82073662
(1R)-1-(3,4-dimethoxyphenyl)propan-1-ol
CID 873110
(S)-(3,4-dimethoxyphenyl)-phenylmethanol
CID 7154230
3-azido-1-(3,4-dimethoxyphenyl)propan-1-ol
CID 102233999
(1S)-1-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethanol
CID 40574216
1-(4-methoxy-3-phenylmethoxyphenyl)butan-1-ol
CID 83951248
1-(3,4-dimethoxyphenyl)-3-methylsulfonylpropan-1-ol
CID 55095988
(1R)-2-amino-1-(3,4-dimethoxyphenyl)ethanol;hydrochloride
CID 163203583
1-(3,4-dimethoxyphenyl)-3-methylbutan-1-ol
CID 58450006

Frequently Asked Questions

What is the IUPAC name of [3-(3,4-dimethoxyphenyl)-3-hydroxypropyl]-triphenylphosphanium?
The IUPAC name of [3-(3,4-dimethoxyphenyl)-3-hydroxypropyl]-triphenylphosphanium (CID 11284069) is [3-(3,4-dimethoxyphenyl)-3-hydroxypropyl]-triphenylphosphanium.
What is the SMILES notation for [3-(3,4-dimethoxyphenyl)-3-hydroxypropyl]-triphenylphosphanium?
The canonical SMILES for [3-(3,4-dimethoxyphenyl)-3-hydroxypropyl]-triphenylphosphanium is COc1ccc(C(O)CC[P+](c2ccccc2)(c2ccccc2)c2ccccc2)cc1OC.
What is the InChIKey of [3-(3,4-dimethoxyphenyl)-3-hydroxypropyl]-triphenylphosphanium?
The InChIKey is LNCVJTRRKCADQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30O3P/c1-31-28-19-18-23(22-29(28)32-2)27(30)20-21-33(24-12-6-3-7-13-24,25-14-8-4-9-15-25)26-16-10-5-11-17-26/h3-19,22,27,30H,20-21H2,1-2H3/q+1.
What are the key properties of [3-(3,4-dimethoxyphenyl)-3-hydroxypropyl]-triphenylphosphanium?
[3-(3,4-dimethoxyphenyl)-3-hydroxypropyl]-triphenylphosphanium has a molecular weight of 457.53 g/mol, XLogP of 5.12, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3,4-dimethoxyphenyl)-3-hydroxypropyl]-triphenylphosphanium is sourced from PubChem (CID 11284069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).