4-(4-chlorophenyl)-1-diethoxyphosphoryl-4-hydroxybutan-2-one

C14H20ClO5P — CID 23420723

IUPAC4-(4-chlorophenyl)-1-diethoxyphosphoryl-4-hydroxybutan-2-one
SMILESCCOP(=O)(CC(=O)CC(O)c1ccc(Cl)cc1)OCC
InChIInChI=1S/C14H20ClO5P/c1-3-19-21(18,20-4-2)10-13(16)9-14(17)11-5-7-12(15)8-6-11/h5-8,14,17H,3-4,9-10H2,1-2H3
InChIKeyHSRRCQLAOILMPS-UHFFFAOYSA-N
MW334.74 g/mol
LogP3.60
Rot. Bonds9

About 4-(4-chlorophenyl)-1-diethoxyphosphoryl-4-hydroxybutan-2-one

4-(4-chlorophenyl)-1-diethoxyphosphoryl-4-hydroxybutan-2-one (PubChem CID 23420723) has the molecular formula C14H20ClO5P and a molecular weight of 334.74 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-1-diethoxyphosphoryl-4-hydroxybutan-2-one.

Molecular Properties

Compound Name4-(4-chlorophenyl)-1-diethoxyphosphoryl-4-hydroxybutan-2-one
PubChem CID23420723
Molecular FormulaC14H20ClO5P
Molecular Weight334.74 g/mol
Exact Mass334.07
IUPAC Name4-(4-chlorophenyl)-1-diethoxyphosphoryl-4-hydroxybutan-2-one
SMILESCCOP(=O)(CC(=O)CC(O)c1ccc(Cl)cc1)OCC
InChIInChI=1S/C14H20ClO5P/c1-3-19-21(18,20-4-2)10-13(16)9-14(17)11-5-7-12(15)8-6-11/h5-8,14,17H,3-4,9-10H2,1-2H3
InChIKeyHSRRCQLAOILMPS-UHFFFAOYSA-N
XLogP3.60
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.74
LogP ≤ 53.60
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
1-(4-chlorophenoxy)-3-diethoxyphosphorylpropan-2-one
CID 14736193
(4R)-4-(2-bromophenyl)-1-diethoxyphosphoryl-4-hydroxybutan-2-one
CID 101232564
[(4-chlorophenyl)-[ethoxy(hydroxy)phosphoryl]methyl]-ethoxyphosphinic acid
CID 102300014
ethyl (E,5R)-5-(4-chlorophenyl)-3-ethoxy-5-hydroxypent-2-enoate
CID 46895976
1-diethoxyphosphoryl-4-phenylsulfanylbutan-2-one
CID 10860046
[1-(4-chlorophenyl)-2-diethoxyphosphorylethyl] diethyl phosphate
CID 10048238
(R)-(4-chlorophenyl)-diethoxyphosphorylmethanamine
CID 2313111
1-(4-chlorophenyl)-2-trimethylsilylethanol
CID 15709623
ethyl (2S)-2-(4-chlorophenyl)-2-hydroxyacetate
CID 93047913
1-chloro-4-(1-diethoxyphosphoryl-3-nitropropan-2-yl)benzene
CID 101458057
ethyl (2S,3S)-3-(4-chlorophenyl)-2-fluoro-3-hydroxypropanoate
CID 11276671

Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)-1-diethoxyphosphoryl-4-hydroxybutan-2-one?
The IUPAC name of 4-(4-chlorophenyl)-1-diethoxyphosphoryl-4-hydroxybutan-2-one (CID 23420723) is 4-(4-chlorophenyl)-1-diethoxyphosphoryl-4-hydroxybutan-2-one.
What is the SMILES notation for 4-(4-chlorophenyl)-1-diethoxyphosphoryl-4-hydroxybutan-2-one?
The canonical SMILES for 4-(4-chlorophenyl)-1-diethoxyphosphoryl-4-hydroxybutan-2-one is CCOP(=O)(CC(=O)CC(O)c1ccc(Cl)cc1)OCC.
What is the InChIKey of 4-(4-chlorophenyl)-1-diethoxyphosphoryl-4-hydroxybutan-2-one?
The InChIKey is HSRRCQLAOILMPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClO5P/c1-3-19-21(18,20-4-2)10-13(16)9-14(17)11-5-7-12(15)8-6-11/h5-8,14,17H,3-4,9-10H2,1-2H3.
What are the key properties of 4-(4-chlorophenyl)-1-diethoxyphosphoryl-4-hydroxybutan-2-one?
4-(4-chlorophenyl)-1-diethoxyphosphoryl-4-hydroxybutan-2-one has a molecular weight of 334.74 g/mol, XLogP of 3.60, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)-1-diethoxyphosphoryl-4-hydroxybutan-2-one is sourced from PubChem (CID 23420723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).