ethyl (E)-2-diethoxyphosphoryl-3-oxo-5-phenylpent-4-enoate

C17H23O6P — CID 10713093

IUPACethyl (E)-2-diethoxyphosphoryl-3-oxo-5-phenylpent-4-enoate
SMILESCCOC(=O)C(C(=O)/C=C/c1ccccc1)P(=O)(OCC)OCC
InChIInChI=1S/C17H23O6P/c1-4-21-17(19)16(24(20,22-5-2)23-6-3)15(18)13-12-14-10-8-7-9-11-14/h7-13,16H,4-6H2,1-3H3/b13-12+
InChIKeyVBENORCZCAZNHY-OUKQBFOZSA-N
MW354.34 g/mol
LogP3.47
Rot. Bonds10

About ethyl (E)-2-diethoxyphosphoryl-3-oxo-5-phenylpent-4-enoate

ethyl (E)-2-diethoxyphosphoryl-3-oxo-5-phenylpent-4-enoate (PubChem CID 10713093) has the molecular formula C17H23O6P and a molecular weight of 354.34 g/mol. Its IUPAC name is ethyl (E)-2-diethoxyphosphoryl-3-oxo-5-phenylpent-4-enoate.

Molecular Properties

Compound Nameethyl (E)-2-diethoxyphosphoryl-3-oxo-5-phenylpent-4-enoate
PubChem CID10713093
Molecular FormulaC17H23O6P
Molecular Weight354.34 g/mol
Exact Mass354.12
IUPAC Nameethyl (E)-2-diethoxyphosphoryl-3-oxo-5-phenylpent-4-enoate
SMILESCCOC(=O)C(C(=O)/C=C/c1ccccc1)P(=O)(OCC)OCC
InChIInChI=1S/C17H23O6P/c1-4-21-17(19)16(24(20,22-5-2)23-6-3)15(18)13-12-14-10-8-7-9-11-14/h7-13,16H,4-6H2,1-3H3/b13-12+
InChIKeyVBENORCZCAZNHY-OUKQBFOZSA-N
XLogP3.47
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.34
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

ethyl (E,2R,3S)-2-diethoxyphosphoryl-3-methyl-5-phenylpent-4-enoate
CID 101469617
ethyl (E,2S)-2-diethoxyphosphoryl-5-phenylpent-4-enoate
CID 129408619
ethyl (E,2S)-2-hydroxy-4-oxo-6-phenylhex-5-enoate
CID 56851553
1-diethoxyphosphoryl-3-phenylprop-2-en-1-ol
CID 71366492
(E,1S)-1-diethoxyphosphoryl-3-phenylprop-2-en-1-ol
CID 12543687
diethyl 2-(3-phenylprop-2-enoylamino)propanedioate
CID 141472099
ethyl (E)-2,4-dioxo-6-phenylhex-5-enoate
CID 5374346
[(E,3E)-3-(diethoxyphosphorylmethylidene)hept-1-enyl]benzene
CID 134934285
propyl 2-nitro-3-oxo-5-phenylpent-4-enoate
CID 57044929
ethyl (2S)-2-diethoxyphosphoryl-3-oxobutanoate
CID 98182463
ethyl (Z)-2-hydroxy-4-phenylbut-3-enoate
CID 102348217
ethyl carbamate;(E)-3-phenylprop-2-enoic acid
CID 70467325

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-2-diethoxyphosphoryl-3-oxo-5-phenylpent-4-enoate?
The IUPAC name of ethyl (E)-2-diethoxyphosphoryl-3-oxo-5-phenylpent-4-enoate (CID 10713093) is ethyl (E)-2-diethoxyphosphoryl-3-oxo-5-phenylpent-4-enoate.
What is the SMILES notation for ethyl (E)-2-diethoxyphosphoryl-3-oxo-5-phenylpent-4-enoate?
The canonical SMILES for ethyl (E)-2-diethoxyphosphoryl-3-oxo-5-phenylpent-4-enoate is CCOC(=O)C(C(=O)/C=C/c1ccccc1)P(=O)(OCC)OCC.
What is the InChIKey of ethyl (E)-2-diethoxyphosphoryl-3-oxo-5-phenylpent-4-enoate?
The InChIKey is VBENORCZCAZNHY-OUKQBFOZSA-N. The full InChI is InChI=1S/C17H23O6P/c1-4-21-17(19)16(24(20,22-5-2)23-6-3)15(18)13-12-14-10-8-7-9-11-14/h7-13,16H,4-6H2,1-3H3/b13-12+.
What are the key properties of ethyl (E)-2-diethoxyphosphoryl-3-oxo-5-phenylpent-4-enoate?
ethyl (E)-2-diethoxyphosphoryl-3-oxo-5-phenylpent-4-enoate has a molecular weight of 354.34 g/mol, XLogP of 3.47, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-2-diethoxyphosphoryl-3-oxo-5-phenylpent-4-enoate is sourced from PubChem (CID 10713093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).