ethyl 3-(furan-2-yl)-2-oxo-3-(triphenyl-lambda5-phosphanylidene)propanoate

C27H23O4P — CID 10863134

IUPACethyl 3-(furan-2-yl)-2-oxo-3-(triphenyl-lambda5-phosphanylidene)propanoate
SMILESCCOC(=O)C(=O)C(c1ccco1)=P(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C27H23O4P/c1-2-30-27(29)25(28)26(24-19-12-20-31-24)32(21-13-6-3-7-14-21,22-15-8-4-9-16-22)23-17-10-5-11-18-23/h3-20H,2H2,1H3
InChIKeyJSPKGBKROLFSTP-UHFFFAOYSA-N
MW442.45 g/mol
LogP3.93
Rot. Bonds7

About ethyl 3-(furan-2-yl)-2-oxo-3-(triphenyl-lambda5-phosphanylidene)propanoate

ethyl 3-(furan-2-yl)-2-oxo-3-(triphenyl-lambda5-phosphanylidene)propanoate (PubChem CID 10863134) has the molecular formula C27H23O4P and a molecular weight of 442.45 g/mol. Its IUPAC name is ethyl 3-(furan-2-yl)-2-oxo-3-(triphenyl-lambda5-phosphanylidene)propanoate.

Molecular Properties

Compound Nameethyl 3-(furan-2-yl)-2-oxo-3-(triphenyl-lambda5-phosphanylidene)propanoate
PubChem CID10863134
Molecular FormulaC27H23O4P
Molecular Weight442.45 g/mol
Exact Mass442.13
IUPAC Nameethyl 3-(furan-2-yl)-2-oxo-3-(triphenyl-lambda5-phosphanylidene)propanoate
SMILESCCOC(=O)C(=O)C(c1ccco1)=P(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C27H23O4P/c1-2-30-27(29)25(28)26(24-19-12-20-31-24)32(21-13-6-3-7-14-21,22-15-8-4-9-16-22)23-17-10-5-11-18-23/h3-20H,2H2,1H3
InChIKeyJSPKGBKROLFSTP-UHFFFAOYSA-N
XLogP3.93
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.45
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

1-O-ethyl 5-O-methyl 2,4-dioxo-3-(triphenyl-lambda5-phosphanylidene)pentanedioate
CID 15261015
ethyl 3-oxo-5-phenyl-2-(triphenyl-λ5-phosphanylidene)pentanoate
CID 13076800
ethyl 2-benzyl-3-(furan-2-yl)-3-oxopropanoate
CID 3804703
ethyl 2-[benzyl(furan-2-carbonyl)amino]acetate
CID 51095282
ethyl 3-(furan-2-yl)-3-oxopropanoate
CID 2759240
ethyl 3-methyl-2-oxo-4-phenylbutanoate
CID 18370268
diethyl 2-amino-2-(furan-2-carbonyl)propanedioate
CID 174833860
ethyl 2,3-dioxo-5-phenylpentanoate
CID 125467281
ethyl 2-(furan-2-carbonyl)-3-oxobutanoate
CID 2759235
diethyl 2-[2-[benzyl(furan-2-ylmethyl)amino]-2-oxoethylidene]propanedioate
CID 122363253
ethyl (1S,2R,3R)-2-benzoyl-3-(furan-2-carbonyl)cyclopropane-1-carboxylate
CID 102387076
ethyl 3-(N-benzylanilino)-2,3-dioxopropanoate
CID 134849073

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(furan-2-yl)-2-oxo-3-(triphenyl-lambda5-phosphanylidene)propanoate?
The IUPAC name of ethyl 3-(furan-2-yl)-2-oxo-3-(triphenyl-lambda5-phosphanylidene)propanoate (CID 10863134) is ethyl 3-(furan-2-yl)-2-oxo-3-(triphenyl-lambda5-phosphanylidene)propanoate.
What is the SMILES notation for ethyl 3-(furan-2-yl)-2-oxo-3-(triphenyl-lambda5-phosphanylidene)propanoate?
The canonical SMILES for ethyl 3-(furan-2-yl)-2-oxo-3-(triphenyl-lambda5-phosphanylidene)propanoate is CCOC(=O)C(=O)C(c1ccco1)=P(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of ethyl 3-(furan-2-yl)-2-oxo-3-(triphenyl-lambda5-phosphanylidene)propanoate?
The InChIKey is JSPKGBKROLFSTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23O4P/c1-2-30-27(29)25(28)26(24-19-12-20-31-24)32(21-13-6-3-7-14-21,22-15-8-4-9-16-22)23-17-10-5-11-18-23/h3-20H,2H2,1H3.
What are the key properties of ethyl 3-(furan-2-yl)-2-oxo-3-(triphenyl-lambda5-phosphanylidene)propanoate?
ethyl 3-(furan-2-yl)-2-oxo-3-(triphenyl-lambda5-phosphanylidene)propanoate has a molecular weight of 442.45 g/mol, XLogP of 3.93, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(furan-2-yl)-2-oxo-3-(triphenyl-lambda5-phosphanylidene)propanoate is sourced from PubChem (CID 10863134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).