(E)-1,4-diethoxy-4-oxo-3-(triphenyl-λ5-phosphanylidene)but-1-en-1-olate

C26H26O4P- — CID 134872819

IUPAC(E)-1,4-diethoxy-4-oxo-3-(triphenyl-λ5-phosphanylidene)but-1-en-1-olate
SMILESCCOC(=O)C(/C=C(\[O-])OCC)=P(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C26H27O4P/c1-3-29-25(27)20-24(26(28)30-4-2)31(21-14-8-5-9-15-21,22-16-10-6-11-17-22)23-18-12-7-13-19-23/h5-20,27H,3-4H2,1-2H3/p-1/b25-20+
InChIKeyKYEKICJKYYXNDJ-LKUDQCMESA-M
MW433.46 g/mol
LogP2.95
Rot. Bonds8

About (E)-1,4-diethoxy-4-oxo-3-(triphenyl-λ5-phosphanylidene)but-1-en-1-olate

(E)-1,4-diethoxy-4-oxo-3-(triphenyl-λ5-phosphanylidene)but-1-en-1-olate (PubChem CID 134872819) has the molecular formula C26H26O4P- and a molecular weight of 433.46 g/mol. Its IUPAC name is (E)-1,4-diethoxy-4-oxo-3-(triphenyl-λ5-phosphanylidene)but-1-en-1-olate.

Molecular Properties

Compound Name(E)-1,4-diethoxy-4-oxo-3-(triphenyl-λ5-phosphanylidene)but-1-en-1-olate
PubChem CID134872819
Molecular FormulaC26H26O4P-
Molecular Weight433.46 g/mol
Exact Mass433.16
IUPAC Name(E)-1,4-diethoxy-4-oxo-3-(triphenyl-λ5-phosphanylidene)but-1-en-1-olate
SMILESCCOC(=O)C(/C=C(\[O-])OCC)=P(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C26H27O4P/c1-3-29-25(27)20-24(26(28)30-4-2)31(21-14-8-5-9-15-21,22-16-10-6-11-17-22)23-18-12-7-13-19-23/h5-20,27H,3-4H2,1-2H3/p-1/b25-20+
InChIKeyKYEKICJKYYXNDJ-LKUDQCMESA-M
XLogP2.95
TPSA58.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.46
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

ethyl 3-oxo-5-phenyl-2-(triphenyl-λ5-phosphanylidene)pentanoate
CID 13076800
tetrakis((E)-1,3-diethoxy-3-oxoprop-1-en-1-olate);toluene;zirconium(4+)
CID 139148926
ethyl 5-methyl-2-(triphenyl-lambda5-phosphanylidene)hex-4-enoate
CID 10716806
1-O-ethyl 5-O-methyl 2,4-dioxo-3-(triphenyl-lambda5-phosphanylidene)pentanedioate
CID 15261015
ethyl (E)-2-[(triphenyl-λ5-phosphanylidene)amino]but-2-enoate
CID 11143605
ethyl 4-(2-ethoxy-2-oxoacetyl)sulfanyl-2-(triphenyl-λ5-phosphanylidene)butanoate
CID 10097777
ethyl 2-[methyl(diphenyl)-λ5-phosphanylidene]acetate
CID 11471690
ethyl (E)-2-(diphenylphosphorylamino)but-2-enoate
CID 12904300
ethyl 3-(dimethylamino)-2-phenylprop-2-enoate
CID 57057517
ethyl 3-(furan-2-yl)-2-oxo-3-(triphenyl-lambda5-phosphanylidene)propanoate
CID 10863134
ethyl (4S)-4-(1,3-dioxoisoindol-2-yl)-5-methyl-3-oxo-2-(triphenyl-λ5-phosphanylidene)heptanoate
CID 10817237
ethyl 2-(triphenyl-λ5-phosphanylidene)acetate;hydrobromide
CID 173228193

Frequently Asked Questions

What is the IUPAC name of (E)-1,4-diethoxy-4-oxo-3-(triphenyl-λ5-phosphanylidene)but-1-en-1-olate?
The IUPAC name of (E)-1,4-diethoxy-4-oxo-3-(triphenyl-λ5-phosphanylidene)but-1-en-1-olate (CID 134872819) is (E)-1,4-diethoxy-4-oxo-3-(triphenyl-λ5-phosphanylidene)but-1-en-1-olate.
What is the SMILES notation for (E)-1,4-diethoxy-4-oxo-3-(triphenyl-λ5-phosphanylidene)but-1-en-1-olate?
The canonical SMILES for (E)-1,4-diethoxy-4-oxo-3-(triphenyl-λ5-phosphanylidene)but-1-en-1-olate is CCOC(=O)C(/C=C(\[O-])OCC)=P(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of (E)-1,4-diethoxy-4-oxo-3-(triphenyl-λ5-phosphanylidene)but-1-en-1-olate?
The InChIKey is KYEKICJKYYXNDJ-LKUDQCMESA-M. The full InChI is InChI=1S/C26H27O4P/c1-3-29-25(27)20-24(26(28)30-4-2)31(21-14-8-5-9-15-21,22-16-10-6-11-17-22)23-18-12-7-13-19-23/h5-20,27H,3-4H2,1-2H3/p-1/b25-20+.
What are the key properties of (E)-1,4-diethoxy-4-oxo-3-(triphenyl-λ5-phosphanylidene)but-1-en-1-olate?
(E)-1,4-diethoxy-4-oxo-3-(triphenyl-λ5-phosphanylidene)but-1-en-1-olate has a molecular weight of 433.46 g/mol, XLogP of 2.95, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1,4-diethoxy-4-oxo-3-(triphenyl-λ5-phosphanylidene)but-1-en-1-olate is sourced from PubChem (CID 134872819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).