2-[(E)-3-diethoxyphosphorylprop-2-enoxy]benzaldehyde

C14H19O5P — CID 135078263

IUPAC2-[(E)-3-diethoxyphosphorylprop-2-enoxy]benzaldehyde
SMILESCCOP(=O)(/C=C/COc1ccccc1C=O)OCC
InChIInChI=1S/C14H19O5P/c1-3-18-20(16,19-4-2)11-7-10-17-14-9-6-5-8-13(14)12-15/h5-9,11-12H,3-4,10H2,1-2H3/b11-7+
InChIKeyBNMYGLJYSPJUDN-YRNVUSSQSA-N
MW298.27 g/mol
LogP3.66
Rot. Bonds9

About 2-[(E)-3-diethoxyphosphorylprop-2-enoxy]benzaldehyde

2-[(E)-3-diethoxyphosphorylprop-2-enoxy]benzaldehyde (PubChem CID 135078263) has the molecular formula C14H19O5P and a molecular weight of 298.27 g/mol. Its IUPAC name is 2-[(E)-3-diethoxyphosphorylprop-2-enoxy]benzaldehyde.

Molecular Properties

Compound Name2-[(E)-3-diethoxyphosphorylprop-2-enoxy]benzaldehyde
PubChem CID135078263
Molecular FormulaC14H19O5P
Molecular Weight298.27 g/mol
Exact Mass298.10
IUPAC Name2-[(E)-3-diethoxyphosphorylprop-2-enoxy]benzaldehyde
SMILESCCOP(=O)(/C=C/COc1ccccc1C=O)OCC
InChIInChI=1S/C14H19O5P/c1-3-18-20(16,19-4-2)11-7-10-17-14-9-6-5-8-13(14)12-15/h5-9,11-12H,3-4,10H2,1-2H3/b11-7+
InChIKeyBNMYGLJYSPJUDN-YRNVUSSQSA-N
XLogP3.66
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.27
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-ethoxybenzaldehyde;hydrofluoride
CID 157329385
[2-(2-diethoxyphosphorylethenyl)phenyl] acetate
CID 72578000
2-[4-(2-formylphenoxy)butoxy]benzaldehyde
CID 3090117
ethyl (E)-4-(2-formylphenoxy)-2-methylbut-2-enoate
CID 102349287
(E)-3-diethoxyphosphoryl-1-phenylprop-2-en-1-one
CID 11850559
ethyl (2-formylphenoxy)methyl carbonate
CID 87319171
(E)-4-diethoxyphosphoryl-1-phenylbut-3-en-1-ol
CID 11087304
ethane;methoxyethane;2-prop-2-ynoxybenzaldehyde
CID 145109455
butane-1,4-diamine;2-ethylperoxybenzaldehyde
CID 175027682
2-[(E)-3-chloroprop-2-enoxy]-3-ethoxybenzaldehyde
CID 43366499
2-(2-hydroxy-2-methylpropoxy)benzaldehyde
CID 60884222
2-[2-(3-oxopropyl)octoxy]benzaldehyde
CID 57292995

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-3-diethoxyphosphorylprop-2-enoxy]benzaldehyde?
The IUPAC name of 2-[(E)-3-diethoxyphosphorylprop-2-enoxy]benzaldehyde (CID 135078263) is 2-[(E)-3-diethoxyphosphorylprop-2-enoxy]benzaldehyde.
What is the SMILES notation for 2-[(E)-3-diethoxyphosphorylprop-2-enoxy]benzaldehyde?
The canonical SMILES for 2-[(E)-3-diethoxyphosphorylprop-2-enoxy]benzaldehyde is CCOP(=O)(/C=C/COc1ccccc1C=O)OCC.
What is the InChIKey of 2-[(E)-3-diethoxyphosphorylprop-2-enoxy]benzaldehyde?
The InChIKey is BNMYGLJYSPJUDN-YRNVUSSQSA-N. The full InChI is InChI=1S/C14H19O5P/c1-3-18-20(16,19-4-2)11-7-10-17-14-9-6-5-8-13(14)12-15/h5-9,11-12H,3-4,10H2,1-2H3/b11-7+.
What are the key properties of 2-[(E)-3-diethoxyphosphorylprop-2-enoxy]benzaldehyde?
2-[(E)-3-diethoxyphosphorylprop-2-enoxy]benzaldehyde has a molecular weight of 298.27 g/mol, XLogP of 3.66, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-3-diethoxyphosphorylprop-2-enoxy]benzaldehyde is sourced from PubChem (CID 135078263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).