4-(2-diethoxyphosphoryl-3-ethoxy-1-hydroxy-3-oxopropyl)-N-hydroxybenzeneamine oxide

C15H24NO8P — CID 21142135

IUPAC4-(2-diethoxyphosphoryl-3-ethoxy-1-hydroxy-3-oxopropyl)-N-hydroxybenzeneamine oxide
SMILESCCOC(=O)C(C(O)c1ccc([NH+]([O-])O)cc1)P(=O)(OCC)OCC
InChIInChI=1S/C15H24NO8P/c1-4-22-15(18)14(25(21,23-5-2)24-6-3)13(17)11-7-9-12(10-8-11)16(19)20/h7-10,13-14,16-17,19H,4-6H2,1-3H3
InChIKeyIJIBPHVYHOHTFP-UHFFFAOYSA-N
MW377.33 g/mol
LogP1.32
Rot. Bonds10

About 4-(2-diethoxyphosphoryl-3-ethoxy-1-hydroxy-3-oxopropyl)-N-hydroxybenzeneamine oxide

4-(2-diethoxyphosphoryl-3-ethoxy-1-hydroxy-3-oxopropyl)-N-hydroxybenzeneamine oxide (PubChem CID 21142135) has the molecular formula C15H24NO8P and a molecular weight of 377.33 g/mol. Its IUPAC name is 4-(2-diethoxyphosphoryl-3-ethoxy-1-hydroxy-3-oxopropyl)-N-hydroxybenzeneamine oxide.

Molecular Properties

Compound Name4-(2-diethoxyphosphoryl-3-ethoxy-1-hydroxy-3-oxopropyl)-N-hydroxybenzeneamine oxide
PubChem CID21142135
Molecular FormulaC15H24NO8P
Molecular Weight377.33 g/mol
Exact Mass377.12
IUPAC Name4-(2-diethoxyphosphoryl-3-ethoxy-1-hydroxy-3-oxopropyl)-N-hydroxybenzeneamine oxide
SMILESCCOC(=O)C(C(O)c1ccc([NH+]([O-])O)cc1)P(=O)(OCC)OCC
InChIInChI=1S/C15H24NO8P/c1-4-22-15(18)14(25(21,23-5-2)24-6-3)13(17)11-7-9-12(10-8-11)16(19)20/h7-10,13-14,16-17,19H,4-6H2,1-3H3
InChIKeyIJIBPHVYHOHTFP-UHFFFAOYSA-N
XLogP1.32
TPSA129.79 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.33
LogP ≤ 51.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-diethoxyphosphoryl-3-(4-phenylphenyl)butanoate
CID 11732201
4-diethoxyphosphoryloxy-N-hydroxybenzeneamine oxide
CID 163180334
ethyl 2-diethoxyphosphoryl-3-(2-hydroxy-2-naphthalen-2-yl-1-phenylethyl)sulfanyl-4-methylpentanoate
CID 10578753
ethyl (2S)-2-diethoxyphosphoryl-2-(4-methoxyphenyl)acetate
CID 125466938
ethyl (E,2R,3S)-2-diethoxyphosphoryl-3-methyl-5-phenylpent-4-enoate
CID 101469617
(1R,2S)-2-amino-1-diethoxyphosphoryl-2-(4-methylphenyl)ethanol
CID 101084250
ethyl (2S)-2-diethoxyphosphoryl-3-oxobutanoate
CID 98182463
ethyl 3-(4-aminophenyl)-2,3-dihydroxypropanoate
CID 171865608
ethyl 2,3-dihydroxy-3-(4-hydroxyphenyl)propanoate
CID 171865553
ethyl 3-diethoxyphosphoryl-2-hydroxybutanoate
CID 23420452
ethyl (2S)-2-diethoxyphosphoryl-2-(3-methylphenyl)acetate
CID 125466808
2-diethoxyphosphoryl-1-phenylhexan-1-ol
CID 42646641

Frequently Asked Questions

What is the IUPAC name of 4-(2-diethoxyphosphoryl-3-ethoxy-1-hydroxy-3-oxopropyl)-N-hydroxybenzeneamine oxide?
The IUPAC name of 4-(2-diethoxyphosphoryl-3-ethoxy-1-hydroxy-3-oxopropyl)-N-hydroxybenzeneamine oxide (CID 21142135) is 4-(2-diethoxyphosphoryl-3-ethoxy-1-hydroxy-3-oxopropyl)-N-hydroxybenzeneamine oxide.
What is the SMILES notation for 4-(2-diethoxyphosphoryl-3-ethoxy-1-hydroxy-3-oxopropyl)-N-hydroxybenzeneamine oxide?
The canonical SMILES for 4-(2-diethoxyphosphoryl-3-ethoxy-1-hydroxy-3-oxopropyl)-N-hydroxybenzeneamine oxide is CCOC(=O)C(C(O)c1ccc([NH+]([O-])O)cc1)P(=O)(OCC)OCC.
What is the InChIKey of 4-(2-diethoxyphosphoryl-3-ethoxy-1-hydroxy-3-oxopropyl)-N-hydroxybenzeneamine oxide?
The InChIKey is IJIBPHVYHOHTFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24NO8P/c1-4-22-15(18)14(25(21,23-5-2)24-6-3)13(17)11-7-9-12(10-8-11)16(19)20/h7-10,13-14,16-17,19H,4-6H2,1-3H3.
What are the key properties of 4-(2-diethoxyphosphoryl-3-ethoxy-1-hydroxy-3-oxopropyl)-N-hydroxybenzeneamine oxide?
4-(2-diethoxyphosphoryl-3-ethoxy-1-hydroxy-3-oxopropyl)-N-hydroxybenzeneamine oxide has a molecular weight of 377.33 g/mol, XLogP of 1.32, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-diethoxyphosphoryl-3-ethoxy-1-hydroxy-3-oxopropyl)-N-hydroxybenzeneamine oxide is sourced from PubChem (CID 21142135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).