(E)-3-diethoxyphosphoryl-1-phenylprop-2-en-1-one

C13H17O4P — CID 11850559

IUPAC(E)-3-diethoxyphosphoryl-1-phenylprop-2-en-1-one
SMILESCCOP(=O)(/C=C/C(=O)c1ccccc1)OCC
InChIInChI=1S/C13H17O4P/c1-3-16-18(15,17-4-2)11-10-13(14)12-8-6-5-7-9-12/h5-11H,3-4H2,1-2H3/b11-10+
InChIKeyGJUALVBBXKGMHZ-ZHACJKMWSA-N
MW268.25 g/mol
LogP3.65
Rot. Bonds7

About (E)-3-diethoxyphosphoryl-1-phenylprop-2-en-1-one

(E)-3-diethoxyphosphoryl-1-phenylprop-2-en-1-one (PubChem CID 11850559) has the molecular formula C13H17O4P and a molecular weight of 268.25 g/mol. Its IUPAC name is (E)-3-diethoxyphosphoryl-1-phenylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-diethoxyphosphoryl-1-phenylprop-2-en-1-one
PubChem CID11850559
Molecular FormulaC13H17O4P
Molecular Weight268.25 g/mol
Exact Mass268.09
IUPAC Name(E)-3-diethoxyphosphoryl-1-phenylprop-2-en-1-one
SMILESCCOP(=O)(/C=C/C(=O)c1ccccc1)OCC
InChIInChI=1S/C13H17O4P/c1-3-16-18(15,17-4-2)11-10-13(14)12-8-6-5-7-9-12/h5-11H,3-4H2,1-2H3/b11-10+
InChIKeyGJUALVBBXKGMHZ-ZHACJKMWSA-N
XLogP3.65
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.25
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze (E)-3-diethoxyphosphoryl-1-phenylprop-2-en-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E)-1-(4-bromophenyl)-3-diethoxyphosphorylprop-2-en-1-one
CID 163323388
[(Z)-1-chloro-2-diethoxyphosphorylethenyl]benzene
CID 5357177
[(E)-1-chloro-2-diethoxyphosphorylethenyl]benzene
CID 92533089
(E)-4-diethoxyphosphoryl-1-phenylbut-3-en-1-ol
CID 11087304
4-[(E)-2-diethoxyphosphorylethenyl]benzoic acid
CID 20713084
(Z)-1-phenylpent-2-en-1-one
CID 91998885
2-diethoxyphosphoryl-2-hydroxy-1-phenylethanone
CID 122232536
[2-(2-diethoxyphosphorylethenyl)phenyl] acetate
CID 72578000
[(Z)-1-diethoxyphosphorylprop-1-enyl]benzene
CID 15103917
6,6-diethoxy-1-phenylhex-2-en-1-one
CID 154199193
[(E,3E)-3-(diethoxyphosphorylmethylidene)hept-1-enyl]benzene
CID 134934285
N-[(2E)-2-(diethoxyphosphorylmethylidene)-1-phenylhexyl]benzamide
CID 11350883

Frequently Asked Questions

What is the IUPAC name of (E)-3-diethoxyphosphoryl-1-phenylprop-2-en-1-one?
The IUPAC name of (E)-3-diethoxyphosphoryl-1-phenylprop-2-en-1-one (CID 11850559) is (E)-3-diethoxyphosphoryl-1-phenylprop-2-en-1-one.
What is the SMILES notation for (E)-3-diethoxyphosphoryl-1-phenylprop-2-en-1-one?
The canonical SMILES for (E)-3-diethoxyphosphoryl-1-phenylprop-2-en-1-one is CCOP(=O)(/C=C/C(=O)c1ccccc1)OCC.
What is the InChIKey of (E)-3-diethoxyphosphoryl-1-phenylprop-2-en-1-one?
The InChIKey is GJUALVBBXKGMHZ-ZHACJKMWSA-N. The full InChI is InChI=1S/C13H17O4P/c1-3-16-18(15,17-4-2)11-10-13(14)12-8-6-5-7-9-12/h5-11H,3-4H2,1-2H3/b11-10+.
What are the key properties of (E)-3-diethoxyphosphoryl-1-phenylprop-2-en-1-one?
(E)-3-diethoxyphosphoryl-1-phenylprop-2-en-1-one has a molecular weight of 268.25 g/mol, XLogP of 3.65, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-diethoxyphosphoryl-1-phenylprop-2-en-1-one is sourced from PubChem (CID 11850559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).