dimethyl (2Z)-2-(2,4-dioxooxolan-3-ylidene)-3-(triphenyl-λ5-phosphanylidene)butanedioate

C28H23O7P — CID 11318056

IUPACdimethyl (2Z)-2-(2,4-dioxooxolan-3-ylidene)-3-(triphenyl-λ5-phosphanylidene)butanedioate
SMILESCOC(=O)C(/C(C(=O)OC)=C1/C(=O)COC1=O)=P(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C28H23O7P/c1-33-26(30)24(23-22(29)18-35-27(23)31)25(28(32)34-2)36(19-12-6-3-7-13-19,20-14-8-4-9-15-20)21-16-10-5-11-17-21/h3-17H,18H2,1-2H3/b24-23+
InChIKeyHHRLADVAWRHQNW-WCWDXBQESA-N
MW502.46 g/mol
LogP1.92
Rot. Bonds6

About dimethyl (2Z)-2-(2,4-dioxooxolan-3-ylidene)-3-(triphenyl-λ5-phosphanylidene)butanedioate

dimethyl (2Z)-2-(2,4-dioxooxolan-3-ylidene)-3-(triphenyl-λ5-phosphanylidene)butanedioate (PubChem CID 11318056) has the molecular formula C28H23O7P and a molecular weight of 502.46 g/mol. Its IUPAC name is dimethyl (2Z)-2-(2,4-dioxooxolan-3-ylidene)-3-(triphenyl-λ5-phosphanylidene)butanedioate.

Molecular Properties

Compound Namedimethyl (2Z)-2-(2,4-dioxooxolan-3-ylidene)-3-(triphenyl-λ5-phosphanylidene)butanedioate
PubChem CID11318056
Molecular FormulaC28H23O7P
Molecular Weight502.46 g/mol
Exact Mass502.12
IUPAC Namedimethyl (2Z)-2-(2,4-dioxooxolan-3-ylidene)-3-(triphenyl-λ5-phosphanylidene)butanedioate
SMILESCOC(=O)C(/C(C(=O)OC)=C1/C(=O)COC1=O)=P(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C28H23O7P/c1-33-26(30)24(23-22(29)18-35-27(23)31)25(28(32)34-2)36(19-12-6-3-7-13-19,20-14-8-4-9-15-20)21-16-10-5-11-17-21/h3-17H,18H2,1-2H3/b24-23+
InChIKeyHHRLADVAWRHQNW-WCWDXBQESA-N
XLogP1.92
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.46
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

dimethyl 2-(triphenyl-λ5-phosphanylidene)propanedioate
CID 139060105
methyl 3-oxo-3-phenyl-2-(triphenyl-λ5-phosphanylidene)propanoate
CID 4131617
methyl 4,4,4-trichloro-3-oxo-2-(triphenyl-lambda5-phosphanylidene)butanoate
CID 3646271
1-O-ethyl 5-O-methyl 2,4-dioxo-3-(triphenyl-lambda5-phosphanylidene)pentanedioate
CID 15261015
methyl 3-[(15R,16S)-16-ethenyl-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl]-3-oxo-2-(triphenyl-λ5-phosphanylidene)propanoate
CID 100950017
methyl 2-(triphenyl-λ5-phosphanylidene)butanoate
CID 12696810
dimethyl (2E)-2-(diethoxyphosphorylmethylimino)-3-(triphenyl-λ5-phosphanylidene)butanedioate
CID 23229056
methyl 4-anilino-3-imino-4-oxo-2-(triphenyl-lambda5-phosphanylidene)butanoate
CID 15259056
methyl 2-phenylselanyl-2-(triphenyl-λ5-phosphanylidene)acetate
CID 10874621
methyl 3-phenyl-2-(triphenyl-λ5-phosphanylidene)propanoate
CID 44721250
dimethyl (Z)-2-[2-oxo-2-phenyl-1-(triphenyl-λ5-phosphanylidene)ethyl]but-2-enedioate
CID 98514044
dimethyl 2-xanthen-9-ylidenepropanedioate
CID 15263203

Frequently Asked Questions

What is the IUPAC name of dimethyl (2Z)-2-(2,4-dioxooxolan-3-ylidene)-3-(triphenyl-λ5-phosphanylidene)butanedioate?
The IUPAC name of dimethyl (2Z)-2-(2,4-dioxooxolan-3-ylidene)-3-(triphenyl-λ5-phosphanylidene)butanedioate (CID 11318056) is dimethyl (2Z)-2-(2,4-dioxooxolan-3-ylidene)-3-(triphenyl-λ5-phosphanylidene)butanedioate.
What is the SMILES notation for dimethyl (2Z)-2-(2,4-dioxooxolan-3-ylidene)-3-(triphenyl-λ5-phosphanylidene)butanedioate?
The canonical SMILES for dimethyl (2Z)-2-(2,4-dioxooxolan-3-ylidene)-3-(triphenyl-λ5-phosphanylidene)butanedioate is COC(=O)C(/C(C(=O)OC)=C1/C(=O)COC1=O)=P(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of dimethyl (2Z)-2-(2,4-dioxooxolan-3-ylidene)-3-(triphenyl-λ5-phosphanylidene)butanedioate?
The InChIKey is HHRLADVAWRHQNW-WCWDXBQESA-N. The full InChI is InChI=1S/C28H23O7P/c1-33-26(30)24(23-22(29)18-35-27(23)31)25(28(32)34-2)36(19-12-6-3-7-13-19,20-14-8-4-9-15-20)21-16-10-5-11-17-21/h3-17H,18H2,1-2H3/b24-23+.
What are the key properties of dimethyl (2Z)-2-(2,4-dioxooxolan-3-ylidene)-3-(triphenyl-λ5-phosphanylidene)butanedioate?
dimethyl (2Z)-2-(2,4-dioxooxolan-3-ylidene)-3-(triphenyl-λ5-phosphanylidene)butanedioate has a molecular weight of 502.46 g/mol, XLogP of 1.92, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (2Z)-2-(2,4-dioxooxolan-3-ylidene)-3-(triphenyl-λ5-phosphanylidene)butanedioate is sourced from PubChem (CID 11318056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).