dimethyl (Z)-2-[2-oxo-2-phenyl-1-(triphenyl-λ5-phosphanylidene)ethyl]but-2-enedioate

C32H27O5P — CID 98514044

IUPACdimethyl (Z)-2-[2-oxo-2-phenyl-1-(triphenyl-λ5-phosphanylidene)ethyl]but-2-enedioate
SMILESCOC(=O)/C=C(/C(=O)OC)C(C(=O)c1ccccc1)=P(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C32H27O5P/c1-36-29(33)23-28(32(35)37-2)31(30(34)24-15-7-3-8-16-24)38(25-17-9-4-10-18-25,26-19-11-5-12-20-26)27-21-13-6-14-22-27/h3-23H,1-2H3/b28-23+
InChIKeyGJCSCHAWMZNJDI-WEMUOSSPSA-N
MW522.54 g/mol
LogP4.31
Rot. Bonds8

About dimethyl (Z)-2-[2-oxo-2-phenyl-1-(triphenyl-λ5-phosphanylidene)ethyl]but-2-enedioate

dimethyl (Z)-2-[2-oxo-2-phenyl-1-(triphenyl-λ5-phosphanylidene)ethyl]but-2-enedioate (PubChem CID 98514044) has the molecular formula C32H27O5P and a molecular weight of 522.54 g/mol. Its IUPAC name is dimethyl (Z)-2-[2-oxo-2-phenyl-1-(triphenyl-λ5-phosphanylidene)ethyl]but-2-enedioate.

Molecular Properties

Compound Namedimethyl (Z)-2-[2-oxo-2-phenyl-1-(triphenyl-λ5-phosphanylidene)ethyl]but-2-enedioate
PubChem CID98514044
Molecular FormulaC32H27O5P
Molecular Weight522.54 g/mol
Exact Mass522.16
IUPAC Namedimethyl (Z)-2-[2-oxo-2-phenyl-1-(triphenyl-λ5-phosphanylidene)ethyl]but-2-enedioate
SMILESCOC(=O)/C=C(/C(=O)OC)C(C(=O)c1ccccc1)=P(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C32H27O5P/c1-36-29(33)23-28(32(35)37-2)31(30(34)24-15-7-3-8-16-24)38(25-17-9-4-10-18-25,26-19-11-5-12-20-26)27-21-13-6-14-22-27/h3-23H,1-2H3/b28-23+
InChIKeyGJCSCHAWMZNJDI-WEMUOSSPSA-N
XLogP4.31
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.54
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze dimethyl (Z)-2-[2-oxo-2-phenyl-1-(triphenyl-λ5-phosphanylidene)ethyl]but-2-enedioate with MolForge

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Related Compounds

methyl 3-oxo-3-phenyl-2-(triphenyl-λ5-phosphanylidene)propanoate
CID 4131617
dimethyl 2-(triphenyl-λ5-phosphanylidene)propanedioate
CID 139060105
methyl (Z)-2-benzoyl-3-methoxyprop-2-enoate
CID 59834383
methyl (2Z)-4-anilino-2-benzylidene-4-oxo-3-(triphenyl-λ5-phosphanylidene)butanoate
CID 132968841
methyl (E)-3-phenylbut-2-enoate
CID 5354835
4-methoxy-3,4-dioxo-1-phenylbut-1-en-1-olate
CID 51411176
methyl 2-oxo-2-phenylacetate;nitroxyl
CID 172720309
dimethyl (E)-2-[(Z)-2-amino-1-[benzoylimino(diphenyl)-λ5-phosphanyl]-2-(4-methylphenyl)ethenyl]but-2-enedioate
CID 10438157
methyl 4,4,4-trichloro-3-oxo-2-(triphenyl-lambda5-phosphanylidene)butanoate
CID 3646271
5,5-dimethyl-1-phenyl-3-(triphenyl-λ5-phosphanylidene)hexane-1,2,4-trione
CID 11755404
methyl (E)-4,5-dioxo-5-phenylpent-2-enoate
CID 166068266
dimethyl 2-phenylsulfanylbut-2-enedioate
CID 15490675

Frequently Asked Questions

What is the IUPAC name of dimethyl (Z)-2-[2-oxo-2-phenyl-1-(triphenyl-λ5-phosphanylidene)ethyl]but-2-enedioate?
The IUPAC name of dimethyl (Z)-2-[2-oxo-2-phenyl-1-(triphenyl-λ5-phosphanylidene)ethyl]but-2-enedioate (CID 98514044) is dimethyl (Z)-2-[2-oxo-2-phenyl-1-(triphenyl-λ5-phosphanylidene)ethyl]but-2-enedioate.
What is the SMILES notation for dimethyl (Z)-2-[2-oxo-2-phenyl-1-(triphenyl-λ5-phosphanylidene)ethyl]but-2-enedioate?
The canonical SMILES for dimethyl (Z)-2-[2-oxo-2-phenyl-1-(triphenyl-λ5-phosphanylidene)ethyl]but-2-enedioate is COC(=O)/C=C(/C(=O)OC)C(C(=O)c1ccccc1)=P(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of dimethyl (Z)-2-[2-oxo-2-phenyl-1-(triphenyl-λ5-phosphanylidene)ethyl]but-2-enedioate?
The InChIKey is GJCSCHAWMZNJDI-WEMUOSSPSA-N. The full InChI is InChI=1S/C32H27O5P/c1-36-29(33)23-28(32(35)37-2)31(30(34)24-15-7-3-8-16-24)38(25-17-9-4-10-18-25,26-19-11-5-12-20-26)27-21-13-6-14-22-27/h3-23H,1-2H3/b28-23+.
What are the key properties of dimethyl (Z)-2-[2-oxo-2-phenyl-1-(triphenyl-λ5-phosphanylidene)ethyl]but-2-enedioate?
dimethyl (Z)-2-[2-oxo-2-phenyl-1-(triphenyl-λ5-phosphanylidene)ethyl]but-2-enedioate has a molecular weight of 522.54 g/mol, XLogP of 4.31, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (Z)-2-[2-oxo-2-phenyl-1-(triphenyl-λ5-phosphanylidene)ethyl]but-2-enedioate is sourced from PubChem (CID 98514044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).