[(E)-2,4-diethoxy-4-oxobut-2-enyl]-triphenylarsanium

C26H28AsO3+ — CID 10745094

IUPAC[(E)-2,4-diethoxy-4-oxobut-2-enyl]-triphenylarsanium
SMILESCCOC(=O)/C=C(\C[As+](c1ccccc1)(c1ccccc1)c1ccccc1)OCC
InChIInChI=1S/C26H28AsO3/c1-3-29-25(20-26(28)30-4-2)21-27(22-14-8-5-9-15-22,23-16-10-6-11-17-23)24-18-12-7-13-19-24/h5-20H,3-4,21H2,1-2H3/q+1/b25-20+
InChIKeyXLOWAIQWGDMFLL-LKUDQCMESA-N
MW463.43 g/mol
LogP3.64
Rot. Bonds9

About [(E)-2,4-diethoxy-4-oxobut-2-enyl]-triphenylarsanium

[(E)-2,4-diethoxy-4-oxobut-2-enyl]-triphenylarsanium (PubChem CID 10745094) has the molecular formula C26H28AsO3+ and a molecular weight of 463.43 g/mol. Its IUPAC name is [(E)-2,4-diethoxy-4-oxobut-2-enyl]-triphenylarsanium.

Molecular Properties

Compound Name[(E)-2,4-diethoxy-4-oxobut-2-enyl]-triphenylarsanium
PubChem CID10745094
Molecular FormulaC26H28AsO3+
Molecular Weight463.43 g/mol
Exact Mass463.12
IUPAC Name[(E)-2,4-diethoxy-4-oxobut-2-enyl]-triphenylarsanium
SMILESCCOC(=O)/C=C(\C[As+](c1ccccc1)(c1ccccc1)c1ccccc1)OCC
InChIInChI=1S/C26H28AsO3/c1-3-29-25(20-26(28)30-4-2)21-27(22-14-8-5-9-15-22,23-16-10-6-11-17-23)24-18-12-7-13-19-24/h5-20H,3-4,21H2,1-2H3/q+1/b25-20+
InChIKeyXLOWAIQWGDMFLL-LKUDQCMESA-N
XLogP3.64
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.43
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl (Z)-3-ethoxy-5-hydroxy-5-phenylpent-2-enoate
CID 11572497
ethyl 3-benzyl-4-phenylbut-2-enoate
CID 10850364
ethyl 3-(2,6-dichlorophenyl)-3-hydroxyprop-2-enoate
CID 169410059
ethyl 3-(methylamino)-3-phenylprop-2-enoate
CID 58005139
5-ethoxy-5-oxo-3-phenylpent-3-enoic acid
CID 70049412
ethyl (E)-3-methoxy-3-phenylprop-2-enoate
CID 68584261
ethyl (Z)-3-methyl-4-phenylbut-2-enoate
CID 14661101
ethyl (Z)-3-(3-methylphenyl)-3-phenylprop-2-enoate
CID 11414453
tetrakis((E)-1,3-diethoxy-3-oxoprop-1-en-1-olate);toluene;zirconium(4+)
CID 139148926
ethyl (E)-3-anilino-3-ethoxyprop-2-enoate
CID 134965234
ethyl 4-bromo-3-(2-methylphenoxy)but-2-enoate
CID 66895070
diethyl (Z)-2-benzoylbut-2-enedioate
CID 12750314

Frequently Asked Questions

What is the IUPAC name of [(E)-2,4-diethoxy-4-oxobut-2-enyl]-triphenylarsanium?
The IUPAC name of [(E)-2,4-diethoxy-4-oxobut-2-enyl]-triphenylarsanium (CID 10745094) is [(E)-2,4-diethoxy-4-oxobut-2-enyl]-triphenylarsanium.
What is the SMILES notation for [(E)-2,4-diethoxy-4-oxobut-2-enyl]-triphenylarsanium?
The canonical SMILES for [(E)-2,4-diethoxy-4-oxobut-2-enyl]-triphenylarsanium is CCOC(=O)/C=C(\C[As+](c1ccccc1)(c1ccccc1)c1ccccc1)OCC.
What is the InChIKey of [(E)-2,4-diethoxy-4-oxobut-2-enyl]-triphenylarsanium?
The InChIKey is XLOWAIQWGDMFLL-LKUDQCMESA-N. The full InChI is InChI=1S/C26H28AsO3/c1-3-29-25(20-26(28)30-4-2)21-27(22-14-8-5-9-15-22,23-16-10-6-11-17-23)24-18-12-7-13-19-24/h5-20H,3-4,21H2,1-2H3/q+1/b25-20+.
What are the key properties of [(E)-2,4-diethoxy-4-oxobut-2-enyl]-triphenylarsanium?
[(E)-2,4-diethoxy-4-oxobut-2-enyl]-triphenylarsanium has a molecular weight of 463.43 g/mol, XLogP of 3.64, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-2,4-diethoxy-4-oxobut-2-enyl]-triphenylarsanium is sourced from PubChem (CID 10745094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).