methyl 2-phenylselanyl-2-(triphenyl-λ5-phosphanylidene)acetate

C27H23O2PSe — CID 10874621

IUPACmethyl 2-phenylselanyl-2-(triphenyl-λ5-phosphanylidene)acetate
SMILESCOC(=O)C([Se]c1ccccc1)=P(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C27H23O2PSe/c1-29-26(28)27(31-25-20-12-5-13-21-25)30(22-14-6-2-7-15-22,23-16-8-3-9-17-23)24-18-10-4-11-19-24/h2-21H,1H3
InChIKeyOYZTXBLVWPUZCY-UHFFFAOYSA-N
MW489.41 g/mol
LogP3.31
Rot. Bonds6

About methyl 2-phenylselanyl-2-(triphenyl-λ5-phosphanylidene)acetate

methyl 2-phenylselanyl-2-(triphenyl-λ5-phosphanylidene)acetate (PubChem CID 10874621) has the molecular formula C27H23O2PSe and a molecular weight of 489.41 g/mol. Its IUPAC name is methyl 2-phenylselanyl-2-(triphenyl-λ5-phosphanylidene)acetate.

Molecular Properties

Compound Namemethyl 2-phenylselanyl-2-(triphenyl-λ5-phosphanylidene)acetate
PubChem CID10874621
Molecular FormulaC27H23O2PSe
Molecular Weight489.41 g/mol
Exact Mass490.06
IUPAC Namemethyl 2-phenylselanyl-2-(triphenyl-λ5-phosphanylidene)acetate
SMILESCOC(=O)C([Se]c1ccccc1)=P(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C27H23O2PSe/c1-29-26(28)27(31-25-20-12-5-13-21-25)30(22-14-6-2-7-15-22,23-16-8-3-9-17-23)24-18-10-4-11-19-24/h2-21H,1H3
InChIKeyOYZTXBLVWPUZCY-UHFFFAOYSA-N
XLogP3.31
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.41
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

dimethyl 2-(triphenyl-λ5-phosphanylidene)propanedioate
CID 139060105
methyl 2-(triphenyl-λ5-phosphanylidene)butanoate
CID 12696810
methyl 3-oxo-3-phenyl-2-(triphenyl-λ5-phosphanylidene)propanoate
CID 4131617
methyl 3-phenyl-2-(triphenyl-λ5-phosphanylidene)propanoate
CID 44721250
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
diphenylphosphorylbenzene;methyl N-(methoxycarbonylamino)carbamate
CID 139081479
methyl (3R,4S)-3-methyl-4-nitro-2-(triphenyl-λ5-phosphanylidene)pentanoate
CID 98518869
dimethyl (Z)-2-[2-oxo-2-phenyl-1-(triphenyl-λ5-phosphanylidene)ethyl]but-2-enedioate
CID 98514044
2-(triphenyl-λ5-phosphanylidene)propanoic acid
CID 13030225
methyl 4-anilino-3-imino-4-oxo-2-(triphenyl-lambda5-phosphanylidene)butanoate
CID 15259056
methyl (2Z)-4-anilino-2-benzylidene-4-oxo-3-(triphenyl-λ5-phosphanylidene)butanoate
CID 132968841

Frequently Asked Questions

What is the IUPAC name of methyl 2-phenylselanyl-2-(triphenyl-λ5-phosphanylidene)acetate?
The IUPAC name of methyl 2-phenylselanyl-2-(triphenyl-λ5-phosphanylidene)acetate (CID 10874621) is methyl 2-phenylselanyl-2-(triphenyl-λ5-phosphanylidene)acetate.
What is the SMILES notation for methyl 2-phenylselanyl-2-(triphenyl-λ5-phosphanylidene)acetate?
The canonical SMILES for methyl 2-phenylselanyl-2-(triphenyl-λ5-phosphanylidene)acetate is COC(=O)C([Se]c1ccccc1)=P(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of methyl 2-phenylselanyl-2-(triphenyl-λ5-phosphanylidene)acetate?
The InChIKey is OYZTXBLVWPUZCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23O2PSe/c1-29-26(28)27(31-25-20-12-5-13-21-25)30(22-14-6-2-7-15-22,23-16-8-3-9-17-23)24-18-10-4-11-19-24/h2-21H,1H3.
What are the key properties of methyl 2-phenylselanyl-2-(triphenyl-λ5-phosphanylidene)acetate?
methyl 2-phenylselanyl-2-(triphenyl-λ5-phosphanylidene)acetate has a molecular weight of 489.41 g/mol, XLogP of 3.31, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-phenylselanyl-2-(triphenyl-λ5-phosphanylidene)acetate is sourced from PubChem (CID 10874621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).