(E)-4-diethoxyphosphoryl-1-(4-nitrophenyl)but-3-en-1-ol

C14H20NO6P — CID 14904827

IUPAC(E)-4-diethoxyphosphoryl-1-(4-nitrophenyl)but-3-en-1-ol
SMILESCCOP(=O)(/C=C/CC(O)c1ccc([N+](=O)[O-])cc1)OCC
InChIInChI=1S/C14H20NO6P/c1-3-20-22(19,21-4-2)11-5-6-14(16)12-7-9-13(10-8-12)15(17)18/h5,7-11,14,16H,3-4,6H2,1-2H3/b11-5+
InChIKeyQQQKQXWJNCSVKW-VZUCSPMQSA-N
MW329.29 g/mol
LogP3.80
Rot. Bonds9

About (E)-4-diethoxyphosphoryl-1-(4-nitrophenyl)but-3-en-1-ol

(E)-4-diethoxyphosphoryl-1-(4-nitrophenyl)but-3-en-1-ol (PubChem CID 14904827) has the molecular formula C14H20NO6P and a molecular weight of 329.29 g/mol. Its IUPAC name is (E)-4-diethoxyphosphoryl-1-(4-nitrophenyl)but-3-en-1-ol.

Molecular Properties

Compound Name(E)-4-diethoxyphosphoryl-1-(4-nitrophenyl)but-3-en-1-ol
PubChem CID14904827
Molecular FormulaC14H20NO6P
Molecular Weight329.29 g/mol
Exact Mass329.10
IUPAC Name(E)-4-diethoxyphosphoryl-1-(4-nitrophenyl)but-3-en-1-ol
SMILESCCOP(=O)(/C=C/CC(O)c1ccc([N+](=O)[O-])cc1)OCC
InChIInChI=1S/C14H20NO6P/c1-3-20-22(19,21-4-2)11-5-6-14(16)12-7-9-13(10-8-12)15(17)18/h5,7-11,14,16H,3-4,6H2,1-2H3/b11-5+
InChIKeyQQQKQXWJNCSVKW-VZUCSPMQSA-N
XLogP3.80
TPSA98.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.29
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(E)-4-diethoxyphosphoryl-1-phenylbut-3-en-1-ol
CID 11087304
(E,1S)-4-iodo-1-(4-nitrophenyl)but-3-en-1-ol
CID 125476357
(3R)-3-hydroxy-3-(4-nitrophenyl)propanal
CID 154717001
1-[(1S)-1-diethoxyphosphorylethyl]-4-nitrobenzene
CID 87339294
diethyl [nitro-(4-nitrophenyl)methyl] phosphate
CID 174788230
2-diethoxyphosphoryl-1-(4-nitrophenyl)ethanamine
CID 72780939
ethoxy-[2-(4-nitrophenyl)-2-phenylethyl]phosphinic acid
CID 57349003
[diethoxyphosphoryl-(4-nitrophenyl)methyl] acetate
CID 11427518
2-ethylsulfonyl-1-(4-nitrophenyl)ethanol
CID 102548736
1-(4-nitrophenyl)ethanol;1-(4-nitrophenyl)propan-1-ol
CID 87950417
(1R,3S)-1-(4-nitrophenyl)butane-1,3-diol
CID 54753607
2-[(E)-4-hydroxy-4-(4-nitrophenyl)but-1-enyl]-6-methoxy-3,5-dimethylpyran-4-one
CID 56839902

Frequently Asked Questions

What is the IUPAC name of (E)-4-diethoxyphosphoryl-1-(4-nitrophenyl)but-3-en-1-ol?
The IUPAC name of (E)-4-diethoxyphosphoryl-1-(4-nitrophenyl)but-3-en-1-ol (CID 14904827) is (E)-4-diethoxyphosphoryl-1-(4-nitrophenyl)but-3-en-1-ol.
What is the SMILES notation for (E)-4-diethoxyphosphoryl-1-(4-nitrophenyl)but-3-en-1-ol?
The canonical SMILES for (E)-4-diethoxyphosphoryl-1-(4-nitrophenyl)but-3-en-1-ol is CCOP(=O)(/C=C/CC(O)c1ccc([N+](=O)[O-])cc1)OCC.
What is the InChIKey of (E)-4-diethoxyphosphoryl-1-(4-nitrophenyl)but-3-en-1-ol?
The InChIKey is QQQKQXWJNCSVKW-VZUCSPMQSA-N. The full InChI is InChI=1S/C14H20NO6P/c1-3-20-22(19,21-4-2)11-5-6-14(16)12-7-9-13(10-8-12)15(17)18/h5,7-11,14,16H,3-4,6H2,1-2H3/b11-5+.
What are the key properties of (E)-4-diethoxyphosphoryl-1-(4-nitrophenyl)but-3-en-1-ol?
(E)-4-diethoxyphosphoryl-1-(4-nitrophenyl)but-3-en-1-ol has a molecular weight of 329.29 g/mol, XLogP of 3.80, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-diethoxyphosphoryl-1-(4-nitrophenyl)but-3-en-1-ol is sourced from PubChem (CID 14904827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).