(4R)-4-(2-bromophenyl)-1-diethoxyphosphoryl-4-hydroxybutan-2-one

C14H20BrO5P — CID 101232564

IUPAC(4R)-4-(2-bromophenyl)-1-diethoxyphosphoryl-4-hydroxybutan-2-one
SMILESCCOP(=O)(CC(=O)C[C@@H](O)c1ccccc1Br)OCC
InChIInChI=1S/C14H20BrO5P/c1-3-19-21(18,20-4-2)10-11(16)9-14(17)12-7-5-6-8-13(12)15/h5-8,14,17H,3-4,9-10H2,1-2H3/t14-/m1/s1
InChIKeyAWCHJZASHNPEGE-CQSZACIVSA-N
MW379.19 g/mol
LogP3.71
Rot. Bonds9

About (4R)-4-(2-bromophenyl)-1-diethoxyphosphoryl-4-hydroxybutan-2-one

(4R)-4-(2-bromophenyl)-1-diethoxyphosphoryl-4-hydroxybutan-2-one (PubChem CID 101232564) has the molecular formula C14H20BrO5P and a molecular weight of 379.19 g/mol. Its IUPAC name is (4R)-4-(2-bromophenyl)-1-diethoxyphosphoryl-4-hydroxybutan-2-one.

Molecular Properties

Compound Name(4R)-4-(2-bromophenyl)-1-diethoxyphosphoryl-4-hydroxybutan-2-one
PubChem CID101232564
Molecular FormulaC14H20BrO5P
Molecular Weight379.19 g/mol
Exact Mass378.02
IUPAC Name(4R)-4-(2-bromophenyl)-1-diethoxyphosphoryl-4-hydroxybutan-2-one
SMILESCCOP(=O)(CC(=O)C[C@@H](O)c1ccccc1Br)OCC
InChIInChI=1S/C14H20BrO5P/c1-3-19-21(18,20-4-2)10-11(16)9-14(17)12-7-5-6-8-13(12)15/h5-8,14,17H,3-4,9-10H2,1-2H3/t14-/m1/s1
InChIKeyAWCHJZASHNPEGE-CQSZACIVSA-N
XLogP3.71
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.19
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-diethoxyphosphoryl-4-hydroxy-4-(4-methoxyphenyl)butan-2-one
CID 14340418
propyl (3R)-3-(2-bromophenyl)-3-hydroxypropanoate
CID 11694906
3-(2-bromophenyl)-3-hydroxy-N-methoxy-N-methylpropanamide
CID 164892784
(S)-(2-bromophenyl)-diethoxyphosphorylmethanamine
CID 171191613
ethyl 4-diethoxyphosphoryl-3-phenylbutanoate
CID 50906118
ethyl 4-(2-bromophenyl)-3,4-dihydroxybutanoate
CID 171898431
ethyl 3-(2-bromophenyl)butanoate
CID 21217383
(4S)-5-diethoxyphosphoryl-4-phenylpentan-2-one
CID 15200859
1-diethoxyphosphoryl-4-phenylsulfanylbutan-2-one
CID 10860046
N,N-dibenzyl-2-diethoxyphosphorylacetamide
CID 11100843
2-diethoxyphosphoryl-N-(1-phenylethyl)acetamide
CID 56955836
1-(2-bromophenyl)-1-hydroxybutan-2-one
CID 51032688

Frequently Asked Questions

What is the IUPAC name of (4R)-4-(2-bromophenyl)-1-diethoxyphosphoryl-4-hydroxybutan-2-one?
The IUPAC name of (4R)-4-(2-bromophenyl)-1-diethoxyphosphoryl-4-hydroxybutan-2-one (CID 101232564) is (4R)-4-(2-bromophenyl)-1-diethoxyphosphoryl-4-hydroxybutan-2-one.
What is the SMILES notation for (4R)-4-(2-bromophenyl)-1-diethoxyphosphoryl-4-hydroxybutan-2-one?
The canonical SMILES for (4R)-4-(2-bromophenyl)-1-diethoxyphosphoryl-4-hydroxybutan-2-one is CCOP(=O)(CC(=O)C[C@@H](O)c1ccccc1Br)OCC.
What is the InChIKey of (4R)-4-(2-bromophenyl)-1-diethoxyphosphoryl-4-hydroxybutan-2-one?
The InChIKey is AWCHJZASHNPEGE-CQSZACIVSA-N. The full InChI is InChI=1S/C14H20BrO5P/c1-3-19-21(18,20-4-2)10-11(16)9-14(17)12-7-5-6-8-13(12)15/h5-8,14,17H,3-4,9-10H2,1-2H3/t14-/m1/s1.
What are the key properties of (4R)-4-(2-bromophenyl)-1-diethoxyphosphoryl-4-hydroxybutan-2-one?
(4R)-4-(2-bromophenyl)-1-diethoxyphosphoryl-4-hydroxybutan-2-one has a molecular weight of 379.19 g/mol, XLogP of 3.71, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-(2-bromophenyl)-1-diethoxyphosphoryl-4-hydroxybutan-2-one is sourced from PubChem (CID 101232564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).