ethyl 4-(2-ethoxy-2-oxoacetyl)sulfanyl-2-(triphenyl-λ5-phosphanylidene)butanoate

C28H29O5PS — CID 10097777

IUPACethyl 4-(2-ethoxy-2-oxoacetyl)sulfanyl-2-(triphenyl-λ5-phosphanylidene)butanoate
SMILESCCOC(=O)C(=O)SCCC(C(=O)OCC)=P(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C28H29O5PS/c1-3-32-26(29)25(20-21-35-28(31)27(30)33-4-2)34(22-14-8-5-9-15-22,23-16-10-6-11-17-23)24-18-12-7-13-19-24/h5-19H,3-4,20-21H2,1-2H3
InChIKeyVZWCNQDOFRKWDY-UHFFFAOYSA-N
MW508.58 g/mol
LogP3.93
Rot. Bonds9

About ethyl 4-(2-ethoxy-2-oxoacetyl)sulfanyl-2-(triphenyl-λ5-phosphanylidene)butanoate

ethyl 4-(2-ethoxy-2-oxoacetyl)sulfanyl-2-(triphenyl-λ5-phosphanylidene)butanoate (PubChem CID 10097777) has the molecular formula C28H29O5PS and a molecular weight of 508.58 g/mol. Its IUPAC name is ethyl 4-(2-ethoxy-2-oxoacetyl)sulfanyl-2-(triphenyl-λ5-phosphanylidene)butanoate.

Molecular Properties

Compound Nameethyl 4-(2-ethoxy-2-oxoacetyl)sulfanyl-2-(triphenyl-λ5-phosphanylidene)butanoate
PubChem CID10097777
Molecular FormulaC28H29O5PS
Molecular Weight508.58 g/mol
Exact Mass508.15
IUPAC Nameethyl 4-(2-ethoxy-2-oxoacetyl)sulfanyl-2-(triphenyl-λ5-phosphanylidene)butanoate
SMILESCCOC(=O)C(=O)SCCC(C(=O)OCC)=P(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C28H29O5PS/c1-3-32-26(29)25(20-21-35-28(31)27(30)33-4-2)34(22-14-8-5-9-15-22,23-16-10-6-11-17-23)24-18-12-7-13-19-24/h5-19H,3-4,20-21H2,1-2H3
InChIKeyVZWCNQDOFRKWDY-UHFFFAOYSA-N
XLogP3.93
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.58
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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 3-oxo-5-phenyl-2-(triphenyl-λ5-phosphanylidene)pentanoate
CID 13076800
methyl 2-(triphenyl-λ5-phosphanylidene)butanoate
CID 12696810
(E)-1,4-diethoxy-4-oxo-3-(triphenyl-λ5-phosphanylidene)but-1-en-1-olate
CID 134872819
ethyl 4,4-dicyano-3-phenyl-2-(triphenyl-λ5-phosphanylidene)butanoate
CID 11016585
ethyl (Z)-3-hydroxy-2-phenylprop-2-enoate
CID 12898650
ethyl 3-(furan-2-yl)-2-oxo-3-(triphenyl-lambda5-phosphanylidene)propanoate
CID 10863134
1-[2-oxo-3-(triphenyl-lambda5-phosphanylidene)pentoxy]-3-(triphenyl-lambda5-phosphanylidene)pentan-2-one
CID 10941545
ethyl (E)-2-[(triphenyl-λ5-phosphanylidene)amino]but-2-enoate
CID 11143605
ethyl (4Z)-4-(benzenesulfonylhydrazinylidene)-4-(4-bromophenyl)-2-(triphenyl-λ5-phosphanylidene)butanoate
CID 15471571
ethyl 2-oxo-2-phenylacetate
CID 15349

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2-ethoxy-2-oxoacetyl)sulfanyl-2-(triphenyl-λ5-phosphanylidene)butanoate?
The IUPAC name of ethyl 4-(2-ethoxy-2-oxoacetyl)sulfanyl-2-(triphenyl-λ5-phosphanylidene)butanoate (CID 10097777) is ethyl 4-(2-ethoxy-2-oxoacetyl)sulfanyl-2-(triphenyl-λ5-phosphanylidene)butanoate.
What is the SMILES notation for ethyl 4-(2-ethoxy-2-oxoacetyl)sulfanyl-2-(triphenyl-λ5-phosphanylidene)butanoate?
The canonical SMILES for ethyl 4-(2-ethoxy-2-oxoacetyl)sulfanyl-2-(triphenyl-λ5-phosphanylidene)butanoate is CCOC(=O)C(=O)SCCC(C(=O)OCC)=P(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of ethyl 4-(2-ethoxy-2-oxoacetyl)sulfanyl-2-(triphenyl-λ5-phosphanylidene)butanoate?
The InChIKey is VZWCNQDOFRKWDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29O5PS/c1-3-32-26(29)25(20-21-35-28(31)27(30)33-4-2)34(22-14-8-5-9-15-22,23-16-10-6-11-17-23)24-18-12-7-13-19-24/h5-19H,3-4,20-21H2,1-2H3.
What are the key properties of ethyl 4-(2-ethoxy-2-oxoacetyl)sulfanyl-2-(triphenyl-λ5-phosphanylidene)butanoate?
ethyl 4-(2-ethoxy-2-oxoacetyl)sulfanyl-2-(triphenyl-λ5-phosphanylidene)butanoate has a molecular weight of 508.58 g/mol, XLogP of 3.93, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2-ethoxy-2-oxoacetyl)sulfanyl-2-(triphenyl-λ5-phosphanylidene)butanoate is sourced from PubChem (CID 10097777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).