ethyl 2-deuterio-2-(triphenyl-lambda5-phosphanylidene)acetate

C22H21O2P — CID 15619264

IUPACethyl 2-deuterio-2-(triphenyl-lambda5-phosphanylidene)acetate
SMILES[2H]C(C(=O)OCC)=P(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C22H21O2P/c1-2-24-22(23)18-25(19-12-6-3-7-13-19,20-14-8-4-9-15-20)21-16-10-5-11-17-21/h3-18H,2H2,1H3/i18D
InChIKeyIIHPVYJPDKJYOU-VAAKKRCDSA-N
MW349.39 g/mol
LogP3.35
Rot. Bonds5

About ethyl 2-deuterio-2-(triphenyl-lambda5-phosphanylidene)acetate

ethyl 2-deuterio-2-(triphenyl-lambda5-phosphanylidene)acetate (PubChem CID 15619264) has the molecular formula C22H21O2P and a molecular weight of 349.39 g/mol. Its IUPAC name is ethyl 2-deuterio-2-(triphenyl-lambda5-phosphanylidene)acetate.

Molecular Properties

Compound Nameethyl 2-deuterio-2-(triphenyl-lambda5-phosphanylidene)acetate
PubChem CID15619264
Molecular FormulaC22H21O2P
Molecular Weight349.39 g/mol
Exact Mass349.13
IUPAC Nameethyl 2-deuterio-2-(triphenyl-lambda5-phosphanylidene)acetate
SMILES[2H]C(C(=O)OCC)=P(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C22H21O2P/c1-2-24-22(23)18-25(19-12-6-3-7-13-19,20-14-8-4-9-15-20)21-16-10-5-11-17-21/h3-18H,2H2,1H3/i18D
InChIKeyIIHPVYJPDKJYOU-VAAKKRCDSA-N
XLogP3.35
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.39
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-(triphenyl-λ5-phosphanylidene)acetate;hydrobromide
CID 173228193
ethyl 2-[methyl(diphenyl)-λ5-phosphanylidene]acetate
CID 11471690
dideuteriomethanone;ethyl 3,3-dideuterioprop-2-enoate;ethyl 2-(triphenyl-λ5-phosphanylidene)acetate
CID 162263800
diethyl (2E,7E)-nona-2,7-dienedioate;ethyl 2-(triphenyl-λ5-phosphanylidene)acetate;pentanedial
CID 159094990
ethyl 2-phenyliminoacetate
CID 7095267
ethyl (E)-3-[[methyl(diphenyl)-λ5-phosphanylidene]amino]-3-phenylprop-2-enoate
CID 101408691
ethyl (Z)-4-(N-methylanilino)-4-oxobut-2-enoate
CID 6152798
ethyl 3-benzyl-4-phenylbut-2-enoate
CID 10850364
ethyl (E)-2-[(triphenyl-λ5-phosphanylidene)amino]but-2-enoate
CID 11143605
3-O-ethyl 4-O-methyl 2-methyl-5-(propan-2-ylamino)thiophene-3,4-dicarboxylate;ethyl 2-(triphenyl-λ5-phosphanylidene)acetate
CID 161013590
ethane;ethyl (2E)-2-(phenylhydrazinylidene)acetate
CID 90967313
[(E)-but-2-enyl] 2-(triphenyl-λ5-phosphanylidene)acetate
CID 102278127

Frequently Asked Questions

What is the IUPAC name of ethyl 2-deuterio-2-(triphenyl-lambda5-phosphanylidene)acetate?
The IUPAC name of ethyl 2-deuterio-2-(triphenyl-lambda5-phosphanylidene)acetate (CID 15619264) is ethyl 2-deuterio-2-(triphenyl-lambda5-phosphanylidene)acetate.
What is the SMILES notation for ethyl 2-deuterio-2-(triphenyl-lambda5-phosphanylidene)acetate?
The canonical SMILES for ethyl 2-deuterio-2-(triphenyl-lambda5-phosphanylidene)acetate is [2H]C(C(=O)OCC)=P(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of ethyl 2-deuterio-2-(triphenyl-lambda5-phosphanylidene)acetate?
The InChIKey is IIHPVYJPDKJYOU-VAAKKRCDSA-N. The full InChI is InChI=1S/C22H21O2P/c1-2-24-22(23)18-25(19-12-6-3-7-13-19,20-14-8-4-9-15-20)21-16-10-5-11-17-21/h3-18H,2H2,1H3/i18D.
What are the key properties of ethyl 2-deuterio-2-(triphenyl-lambda5-phosphanylidene)acetate?
ethyl 2-deuterio-2-(triphenyl-lambda5-phosphanylidene)acetate has a molecular weight of 349.39 g/mol, XLogP of 3.35, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-deuterio-2-(triphenyl-lambda5-phosphanylidene)acetate is sourced from PubChem (CID 15619264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).