methyl (E)-2-diethoxyphosphoryloxy-4-phenylbut-3-enoate

C15H21O6P — CID 177460867

IUPACmethyl (E)-2-diethoxyphosphoryloxy-4-phenylbut-3-enoate
SMILESCCOP(=O)(OCC)OC(/C=C/c1ccccc1)C(=O)OC
InChIInChI=1S/C15H21O6P/c1-4-19-22(17,20-5-2)21-14(15(16)18-3)12-11-13-9-7-6-8-10-13/h6-12,14H,4-5H2,1-3H3/b12-11+
InChIKeyAHYQMLASSJWLGB-VAWYXSNFSA-N
MW328.30 g/mol
LogP3.44
Rot. Bonds9

About methyl (E)-2-diethoxyphosphoryloxy-4-phenylbut-3-enoate

methyl (E)-2-diethoxyphosphoryloxy-4-phenylbut-3-enoate (PubChem CID 177460867) has the molecular formula C15H21O6P and a molecular weight of 328.30 g/mol. Its IUPAC name is methyl (E)-2-diethoxyphosphoryloxy-4-phenylbut-3-enoate.

Molecular Properties

Compound Namemethyl (E)-2-diethoxyphosphoryloxy-4-phenylbut-3-enoate
PubChem CID177460867
Molecular FormulaC15H21O6P
Molecular Weight328.30 g/mol
Exact Mass328.11
IUPAC Namemethyl (E)-2-diethoxyphosphoryloxy-4-phenylbut-3-enoate
SMILESCCOP(=O)(OCC)OC(/C=C/c1ccccc1)C(=O)OC
InChIInChI=1S/C15H21O6P/c1-4-19-22(17,20-5-2)21-14(15(16)18-3)12-11-13-9-7-6-8-10-13/h6-12,14H,4-5H2,1-3H3/b12-11+
InChIKeyAHYQMLASSJWLGB-VAWYXSNFSA-N
XLogP3.44
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.30
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(1-cyano-3-phenylprop-2-enyl) diethyl phosphate
CID 71420190
methyl (E)-2-ethyl-4-phenylbut-3-enoate
CID 23244812
1-diethoxyphosphoryl-3-phenylprop-2-en-1-ol
CID 71366492
(E,1S)-1-diethoxyphosphoryl-3-phenylprop-2-en-1-ol
CID 12543687
ethyl (E,2R,3S)-2-diethoxyphosphoryl-3-methyl-5-phenylpent-4-enoate
CID 101469617
methyl 2-(2-phenylethenyl)pentanoate
CID 174248915
(E)-2-methoxy-4-phenylbut-3-enoic acid
CID 11217749
ethyl (E,2S)-2-diethoxyphosphoryl-5-phenylpent-4-enoate
CID 129408619
ethyl (Z)-2-hydroxy-4-phenylbut-3-enoate
CID 102348217
methyl (Z)-2-benzyl-4-phenylbut-3-enoate
CID 102009191
methyl (E,2S)-2-(2-methoxyethoxymethyl)-4-phenylbut-3-enoate
CID 135058828
[(E)-1-diethoxyphosphoryl-3-phenylprop-2-enyl]-trimethylsilane
CID 10568157

Frequently Asked Questions

What is the IUPAC name of methyl (E)-2-diethoxyphosphoryloxy-4-phenylbut-3-enoate?
The IUPAC name of methyl (E)-2-diethoxyphosphoryloxy-4-phenylbut-3-enoate (CID 177460867) is methyl (E)-2-diethoxyphosphoryloxy-4-phenylbut-3-enoate.
What is the SMILES notation for methyl (E)-2-diethoxyphosphoryloxy-4-phenylbut-3-enoate?
The canonical SMILES for methyl (E)-2-diethoxyphosphoryloxy-4-phenylbut-3-enoate is CCOP(=O)(OCC)OC(/C=C/c1ccccc1)C(=O)OC.
What is the InChIKey of methyl (E)-2-diethoxyphosphoryloxy-4-phenylbut-3-enoate?
The InChIKey is AHYQMLASSJWLGB-VAWYXSNFSA-N. The full InChI is InChI=1S/C15H21O6P/c1-4-19-22(17,20-5-2)21-14(15(16)18-3)12-11-13-9-7-6-8-10-13/h6-12,14H,4-5H2,1-3H3/b12-11+.
What are the key properties of methyl (E)-2-diethoxyphosphoryloxy-4-phenylbut-3-enoate?
methyl (E)-2-diethoxyphosphoryloxy-4-phenylbut-3-enoate has a molecular weight of 328.30 g/mol, XLogP of 3.44, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-2-diethoxyphosphoryloxy-4-phenylbut-3-enoate is sourced from PubChem (CID 177460867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).