(1-cyano-3-phenylprop-2-enyl) diethyl phosphate

C14H18NO4P — CID 71420190

IUPAC(1-cyano-3-phenylprop-2-enyl) diethyl phosphate
SMILESCCOP(=O)(OCC)OC(C#N)C=Cc1ccccc1
InChIInChI=1S/C14H18NO4P/c1-3-17-20(16,18-4-2)19-14(12-15)11-10-13-8-6-5-7-9-13/h5-11,14H,3-4H2,1-2H3
InChIKeyOVIKIRJCHMIYRG-UHFFFAOYSA-N
MW295.28 g/mol
LogP3.79
Rot. Bonds8

About (1-cyano-3-phenylprop-2-enyl) diethyl phosphate

(1-cyano-3-phenylprop-2-enyl) diethyl phosphate (PubChem CID 71420190) has the molecular formula C14H18NO4P and a molecular weight of 295.28 g/mol. Its IUPAC name is (1-cyano-3-phenylprop-2-enyl) diethyl phosphate.

Molecular Properties

Compound Name(1-cyano-3-phenylprop-2-enyl) diethyl phosphate
PubChem CID71420190
Molecular FormulaC14H18NO4P
Molecular Weight295.28 g/mol
Exact Mass295.10
IUPAC Name(1-cyano-3-phenylprop-2-enyl) diethyl phosphate
SMILESCCOP(=O)(OCC)OC(C#N)C=Cc1ccccc1
InChIInChI=1S/C14H18NO4P/c1-3-17-20(16,18-4-2)19-14(12-15)11-10-13-8-6-5-7-9-13/h5-11,14H,3-4H2,1-2H3
InChIKeyOVIKIRJCHMIYRG-UHFFFAOYSA-N
XLogP3.79
TPSA68.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.28
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl (E)-2-diethoxyphosphoryloxy-4-phenylbut-3-enoate
CID 177460867
1-diethoxyphosphoryl-3-phenylprop-2-en-1-ol
CID 71366492
(E,1S)-1-diethoxyphosphoryl-3-phenylprop-2-en-1-ol
CID 12543687
[(E)-1-diethoxyphosphoryl-3-phenylprop-2-enyl]-trimethylsilane
CID 10568157
diethyl [(1S)-1-phenylethyl] phosphate
CID 10945101
[(R)-cyano(naphthalen-2-yl)methyl] diethyl phosphate
CID 71420194
2-[(E)-2-phenylethenyl]pentanenitrile
CID 102025901
ethyl (E,2R,3S)-2-diethoxyphosphoryl-3-methyl-5-phenylpent-4-enoate
CID 101469617
4-[(E)-1-diethoxyphosphoryl-3-phenylprop-2-enyl]morpholine
CID 11198557
ethyl 2-cyano-5-phenylpent-4-enoate
CID 72737820
diethyl [3-[(Z)-2-phenylethenyl]cyclohexen-1-yl] phosphate
CID 15448423
2-(dimethylamino)-4-phenylbut-3-enenitrile
CID 73110319

Frequently Asked Questions

What is the IUPAC name of (1-cyano-3-phenylprop-2-enyl) diethyl phosphate?
The IUPAC name of (1-cyano-3-phenylprop-2-enyl) diethyl phosphate (CID 71420190) is (1-cyano-3-phenylprop-2-enyl) diethyl phosphate.
What is the SMILES notation for (1-cyano-3-phenylprop-2-enyl) diethyl phosphate?
The canonical SMILES for (1-cyano-3-phenylprop-2-enyl) diethyl phosphate is CCOP(=O)(OCC)OC(C#N)C=Cc1ccccc1.
What is the InChIKey of (1-cyano-3-phenylprop-2-enyl) diethyl phosphate?
The InChIKey is OVIKIRJCHMIYRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18NO4P/c1-3-17-20(16,18-4-2)19-14(12-15)11-10-13-8-6-5-7-9-13/h5-11,14H,3-4H2,1-2H3.
What are the key properties of (1-cyano-3-phenylprop-2-enyl) diethyl phosphate?
(1-cyano-3-phenylprop-2-enyl) diethyl phosphate has a molecular weight of 295.28 g/mol, XLogP of 3.79, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1-cyano-3-phenylprop-2-enyl) diethyl phosphate is sourced from PubChem (CID 71420190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).