dideuteriomethanone;ethyl 3,3-dideuterioprop-2-enoate;ethyl 2-(triphenyl-λ5-phosphanylidene)acetate

C28H31O5P — CID 162263800

IUPACdideuteriomethanone;ethyl 3,3-dideuterioprop-2-enoate;ethyl 2-(triphenyl-λ5-phosphanylidene)acetate
SMILESCCOC(=O)C=P(c1ccccc1)(c1ccccc1)c1ccccc1.[2H]C([2H])=CC(=O)OCC.[2H]C([2H])=O
InChIInChI=1S/C22H21O2P.C5H8O2.CH2O/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;1-3-5(6)7-4-2;1-2/h3-18H,2H2,1H3;3H,1,4H2,2H3;1H2/i;2*1D2
InChIKeyZZPSJZJRVYCYPK-RDONWYJMSA-N
MW482.55 g/mol
LogP3.90
Rot. Bonds7

About dideuteriomethanone;ethyl 3,3-dideuterioprop-2-enoate;ethyl 2-(triphenyl-λ5-phosphanylidene)acetate

dideuteriomethanone;ethyl 3,3-dideuterioprop-2-enoate;ethyl 2-(triphenyl-λ5-phosphanylidene)acetate (PubChem CID 162263800) has the molecular formula C28H31O5P and a molecular weight of 482.55 g/mol. Its IUPAC name is dideuteriomethanone;ethyl 3,3-dideuterioprop-2-enoate;ethyl 2-(triphenyl-λ5-phosphanylidene)acetate.

Molecular Properties

Compound Namedideuteriomethanone;ethyl 3,3-dideuterioprop-2-enoate;ethyl 2-(triphenyl-λ5-phosphanylidene)acetate
PubChem CID162263800
Molecular FormulaC28H31O5P
Molecular Weight482.55 g/mol
Exact Mass482.22
IUPAC Namedideuteriomethanone;ethyl 3,3-dideuterioprop-2-enoate;ethyl 2-(triphenyl-λ5-phosphanylidene)acetate
SMILESCCOC(=O)C=P(c1ccccc1)(c1ccccc1)c1ccccc1.[2H]C([2H])=CC(=O)OCC.[2H]C([2H])=O
InChIInChI=1S/C22H21O2P.C5H8O2.CH2O/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;1-3-5(6)7-4-2;1-2/h3-18H,2H2,1H3;3H,1,4H2,2H3;1H2/i;2*1D2
InChIKeyZZPSJZJRVYCYPK-RDONWYJMSA-N
XLogP3.90
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.55
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'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
ethyl 2-deuterio-2-(triphenyl-lambda5-phosphanylidene)acetate
CID 15619264
diethyl (2E,7E)-nona-2,7-dienedioate;ethyl 2-(triphenyl-λ5-phosphanylidene)acetate;pentanedial
CID 159094990
prop-2-enyl 2-(triphenyl-lambda5-phosphanylidene)acetate
CID 3653816
[(E)-but-2-enyl] 2-(triphenyl-λ5-phosphanylidene)acetate
CID 102278127
but-3-enyl 2-(triphenyl-λ5-phosphanylidene)acetate
CID 142240737
ethyl prop-2-enoate;2-methylidene-5-phenylpent-4-enoic acid
CID 67416280
3-O-ethyl 4-O-methyl 2-methyl-5-(propan-2-ylamino)thiophene-3,4-dicarboxylate;ethyl 2-(triphenyl-λ5-phosphanylidene)acetate
CID 161013590
ethyl (E)-3-[[methyl(diphenyl)-λ5-phosphanylidene]amino]-3-phenylprop-2-enoate
CID 101408691
anthracene-9,10-dione;ethyl prop-2-enoate
CID 70637632
ethyl 2-phenyliminoacetate
CID 7095267

Frequently Asked Questions

What is the IUPAC name of dideuteriomethanone;ethyl 3,3-dideuterioprop-2-enoate;ethyl 2-(triphenyl-λ5-phosphanylidene)acetate?
The IUPAC name of dideuteriomethanone;ethyl 3,3-dideuterioprop-2-enoate;ethyl 2-(triphenyl-λ5-phosphanylidene)acetate (CID 162263800) is dideuteriomethanone;ethyl 3,3-dideuterioprop-2-enoate;ethyl 2-(triphenyl-λ5-phosphanylidene)acetate.
What is the SMILES notation for dideuteriomethanone;ethyl 3,3-dideuterioprop-2-enoate;ethyl 2-(triphenyl-λ5-phosphanylidene)acetate?
The canonical SMILES for dideuteriomethanone;ethyl 3,3-dideuterioprop-2-enoate;ethyl 2-(triphenyl-λ5-phosphanylidene)acetate is CCOC(=O)C=P(c1ccccc1)(c1ccccc1)c1ccccc1.[2H]C([2H])=CC(=O)OCC.[2H]C([2H])=O.
What is the InChIKey of dideuteriomethanone;ethyl 3,3-dideuterioprop-2-enoate;ethyl 2-(triphenyl-λ5-phosphanylidene)acetate?
The InChIKey is ZZPSJZJRVYCYPK-RDONWYJMSA-N. The full InChI is InChI=1S/C22H21O2P.C5H8O2.CH2O/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;1-3-5(6)7-4-2;1-2/h3-18H,2H2,1H3;3H,1,4H2,2H3;1H2/i;2*1D2.
What are the key properties of dideuteriomethanone;ethyl 3,3-dideuterioprop-2-enoate;ethyl 2-(triphenyl-λ5-phosphanylidene)acetate?
dideuteriomethanone;ethyl 3,3-dideuterioprop-2-enoate;ethyl 2-(triphenyl-λ5-phosphanylidene)acetate has a molecular weight of 482.55 g/mol, XLogP of 3.90, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dideuteriomethanone;ethyl 3,3-dideuterioprop-2-enoate;ethyl 2-(triphenyl-λ5-phosphanylidene)acetate is sourced from PubChem (CID 162263800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).