1-diethoxyphosphoryl-4-hydroxy-4-(4-methoxyphenyl)butan-2-one

C15H23O6P — CID 14340418

IUPAC1-diethoxyphosphoryl-4-hydroxy-4-(4-methoxyphenyl)butan-2-one
SMILESCCOP(=O)(CC(=O)CC(O)c1ccc(OC)cc1)OCC
InChIInChI=1S/C15H23O6P/c1-4-20-22(18,21-5-2)11-13(16)10-15(17)12-6-8-14(19-3)9-7-12/h6-9,15,17H,4-5,10-11H2,1-3H3
InChIKeyHQTAHXZEEDFROX-UHFFFAOYSA-N
MW330.32 g/mol
LogP2.95
Rot. Bonds10

About 1-diethoxyphosphoryl-4-hydroxy-4-(4-methoxyphenyl)butan-2-one

1-diethoxyphosphoryl-4-hydroxy-4-(4-methoxyphenyl)butan-2-one (PubChem CID 14340418) has the molecular formula C15H23O6P and a molecular weight of 330.32 g/mol. Its IUPAC name is 1-diethoxyphosphoryl-4-hydroxy-4-(4-methoxyphenyl)butan-2-one.

Molecular Properties

Compound Name1-diethoxyphosphoryl-4-hydroxy-4-(4-methoxyphenyl)butan-2-one
PubChem CID14340418
Molecular FormulaC15H23O6P
Molecular Weight330.32 g/mol
Exact Mass330.12
IUPAC Name1-diethoxyphosphoryl-4-hydroxy-4-(4-methoxyphenyl)butan-2-one
SMILESCCOP(=O)(CC(=O)CC(O)c1ccc(OC)cc1)OCC
InChIInChI=1S/C15H23O6P/c1-4-20-22(18,21-5-2)11-13(16)10-15(17)12-6-8-14(19-3)9-7-12/h6-9,15,17H,4-5,10-11H2,1-3H3
InChIKeyHQTAHXZEEDFROX-UHFFFAOYSA-N
XLogP2.95
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.32
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-(4-chlorophenyl)-1-diethoxyphosphoryl-4-hydroxybutan-2-one
CID 23420723
4-hydroxy-4-(4-methoxyphenyl)-2-oxobutanoic acid
CID 102408394
1-(diethoxyphosphorylmethyl)-4-methoxybenzene
CID 4063826
ethyl (2S)-2-diethoxyphosphoryl-2-(4-methoxyphenyl)acetate
CID 125466938
1-(3,4-dimethoxyphenyl)-4-hydroxy-4-(4-methoxyphenyl)butan-2-one
CID 10449310
(4-diethoxyphosphorylphenyl)-(4-methoxyphenyl)methanamine
CID 89463039
ethoxy-[(ethoxycarbonylamino)-(4-methoxyphenyl)methyl]phosphinic acid
CID 102076632
(E,1S)-1-hydroxy-1-(4-methoxyphenyl)oct-4-en-3-one
CID 102215273
4-hydroxy-4-(4-methoxyphenyl)butanoic acid
CID 4193826
1-(4-methoxyphenyl)(213C)ethane-1,2-diol
CID 101170566
1-(4-chlorophenoxy)-3-diethoxyphosphorylpropan-2-one
CID 14736193
(1R)-3,3-dimethoxy-1-(4-methoxyphenyl)propan-1-ol
CID 11572126

Frequently Asked Questions

What is the IUPAC name of 1-diethoxyphosphoryl-4-hydroxy-4-(4-methoxyphenyl)butan-2-one?
The IUPAC name of 1-diethoxyphosphoryl-4-hydroxy-4-(4-methoxyphenyl)butan-2-one (CID 14340418) is 1-diethoxyphosphoryl-4-hydroxy-4-(4-methoxyphenyl)butan-2-one.
What is the SMILES notation for 1-diethoxyphosphoryl-4-hydroxy-4-(4-methoxyphenyl)butan-2-one?
The canonical SMILES for 1-diethoxyphosphoryl-4-hydroxy-4-(4-methoxyphenyl)butan-2-one is CCOP(=O)(CC(=O)CC(O)c1ccc(OC)cc1)OCC.
What is the InChIKey of 1-diethoxyphosphoryl-4-hydroxy-4-(4-methoxyphenyl)butan-2-one?
The InChIKey is HQTAHXZEEDFROX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23O6P/c1-4-20-22(18,21-5-2)11-13(16)10-15(17)12-6-8-14(19-3)9-7-12/h6-9,15,17H,4-5,10-11H2,1-3H3.
What are the key properties of 1-diethoxyphosphoryl-4-hydroxy-4-(4-methoxyphenyl)butan-2-one?
1-diethoxyphosphoryl-4-hydroxy-4-(4-methoxyphenyl)butan-2-one has a molecular weight of 330.32 g/mol, XLogP of 2.95, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-diethoxyphosphoryl-4-hydroxy-4-(4-methoxyphenyl)butan-2-one is sourced from PubChem (CID 14340418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).