2-(4-bromophenyl)-1-diethoxyphosphorylpropan-2-ol

C13H20BrO4P — CID 54753286

IUPAC2-(4-bromophenyl)-1-diethoxyphosphorylpropan-2-ol
SMILESCCOP(=O)(CC(C)(O)c1ccc(Br)cc1)OCC
InChIInChI=1S/C13H20BrO4P/c1-4-17-19(16,18-5-2)10-13(3,15)11-6-8-12(14)9-7-11/h6-9,15H,4-5,10H2,1-3H3
InChIKeyAEERGNRNNCTMJA-UHFFFAOYSA-N
MW351.18 g/mol
LogP3.92
Rot. Bonds7

About 2-(4-bromophenyl)-1-diethoxyphosphorylpropan-2-ol

2-(4-bromophenyl)-1-diethoxyphosphorylpropan-2-ol (PubChem CID 54753286) has the molecular formula C13H20BrO4P and a molecular weight of 351.18 g/mol. Its IUPAC name is 2-(4-bromophenyl)-1-diethoxyphosphorylpropan-2-ol.

Molecular Properties

Compound Name2-(4-bromophenyl)-1-diethoxyphosphorylpropan-2-ol
PubChem CID54753286
Molecular FormulaC13H20BrO4P
Molecular Weight351.18 g/mol
Exact Mass350.03
IUPAC Name2-(4-bromophenyl)-1-diethoxyphosphorylpropan-2-ol
SMILESCCOP(=O)(CC(C)(O)c1ccc(Br)cc1)OCC
InChIInChI=1S/C13H20BrO4P/c1-4-17-19(16,18-5-2)10-13(3,15)11-6-8-12(14)9-7-11/h6-9,15H,4-5,10H2,1-3H3
InChIKeyAEERGNRNNCTMJA-UHFFFAOYSA-N
XLogP3.92
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.18
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-(4-bromophenyl)butan-2-ol
CID 15642444
1-(1-diethoxyphosphoryl-2-methylpropan-2-yl)-4-(trifluoromethyl)benzene
CID 171093081
1-(4-bromophenyl)-1-dimethylphosphorylethanol
CID 171643720
(2-tert-butylperoxy-1-diethoxyphosphorylpropan-2-yl)benzene
CID 154712033
N-(4-bromophenyl)-2-diethoxyphosphorylacetamide
CID 56955833
ethyl 3-[4-(4-bromophenyl)phenyl]-3-hydroxybutanoate
CID 22718779
1-amino-2-(4-bromophenyl)propan-2-ol
CID 19424694
[2-(4-bromophenyl)-2-hydroxypropyl] acetate
CID 126832799
(2R,3R)-2,3-bis(4-bromophenyl)butane-2,3-diol
CID 100920235
ethyl (2R)-2-amino-2-(4-bromophenyl)propanoate
CID 10730860
ethane;ethyl 2-(4-bromophenyl)-2-methylpropanoate
CID 144556613
ethyl 3-(4-bromophenyl)-2,2-difluoro-3-hydroxybutanoate
CID 62397381

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)-1-diethoxyphosphorylpropan-2-ol?
The IUPAC name of 2-(4-bromophenyl)-1-diethoxyphosphorylpropan-2-ol (CID 54753286) is 2-(4-bromophenyl)-1-diethoxyphosphorylpropan-2-ol.
What is the SMILES notation for 2-(4-bromophenyl)-1-diethoxyphosphorylpropan-2-ol?
The canonical SMILES for 2-(4-bromophenyl)-1-diethoxyphosphorylpropan-2-ol is CCOP(=O)(CC(C)(O)c1ccc(Br)cc1)OCC.
What is the InChIKey of 2-(4-bromophenyl)-1-diethoxyphosphorylpropan-2-ol?
The InChIKey is AEERGNRNNCTMJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BrO4P/c1-4-17-19(16,18-5-2)10-13(3,15)11-6-8-12(14)9-7-11/h6-9,15H,4-5,10H2,1-3H3.
What are the key properties of 2-(4-bromophenyl)-1-diethoxyphosphorylpropan-2-ol?
2-(4-bromophenyl)-1-diethoxyphosphorylpropan-2-ol has a molecular weight of 351.18 g/mol, XLogP of 3.92, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)-1-diethoxyphosphorylpropan-2-ol is sourced from PubChem (CID 54753286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).