ethyl 2-(triphenyl-λ5-phosphanylidene)acetate;hydrobromide

C22H22BrO2P — CID 173228193

IUPACethyl 2-(triphenyl-λ5-phosphanylidene)acetate;hydrobromide
SMILESBr.CCOC(=O)C=P(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C22H21O2P.BrH/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;1H
InChIKeySRQAJNVYEODBIC-UHFFFAOYSA-N
MW429.29 g/mol
LogP3.92
Rot. Bonds5

About ethyl 2-(triphenyl-λ5-phosphanylidene)acetate;hydrobromide

ethyl 2-(triphenyl-λ5-phosphanylidene)acetate;hydrobromide (PubChem CID 173228193) has the molecular formula C22H22BrO2P and a molecular weight of 429.29 g/mol. Its IUPAC name is ethyl 2-(triphenyl-λ5-phosphanylidene)acetate;hydrobromide.

Molecular Properties

Compound Nameethyl 2-(triphenyl-λ5-phosphanylidene)acetate;hydrobromide
PubChem CID173228193
Molecular FormulaC22H22BrO2P
Molecular Weight429.29 g/mol
Exact Mass428.05
IUPAC Nameethyl 2-(triphenyl-λ5-phosphanylidene)acetate;hydrobromide
SMILESBr.CCOC(=O)C=P(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C22H21O2P.BrH/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;1H
InChIKeySRQAJNVYEODBIC-UHFFFAOYSA-N
XLogP3.92
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.29
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze ethyl 2-(triphenyl-λ5-phosphanylidene)acetate;hydrobromide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

dideuteriomethanone;ethyl 3,3-dideuterioprop-2-enoate;ethyl 2-(triphenyl-λ5-phosphanylidene)acetate
CID 162263800
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
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 2-phenyliminoacetate
CID 7095267
ethyl (1R)-2-oxo-1-[2-(triphenyl-λ5-phosphanylidene)acetyl]cyclopentane-1-carboxylate
CID 102240826
ethyl (E)-3-[[methyl(diphenyl)-λ5-phosphanylidene]amino]-3-phenylprop-2-enoate
CID 101408691
ethyl 3-benzyl-4-phenylbut-2-enoate
CID 10850364

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(triphenyl-λ5-phosphanylidene)acetate;hydrobromide?
The IUPAC name of ethyl 2-(triphenyl-λ5-phosphanylidene)acetate;hydrobromide (CID 173228193) is ethyl 2-(triphenyl-λ5-phosphanylidene)acetate;hydrobromide.
What is the SMILES notation for ethyl 2-(triphenyl-λ5-phosphanylidene)acetate;hydrobromide?
The canonical SMILES for ethyl 2-(triphenyl-λ5-phosphanylidene)acetate;hydrobromide is Br.CCOC(=O)C=P(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of ethyl 2-(triphenyl-λ5-phosphanylidene)acetate;hydrobromide?
The InChIKey is SRQAJNVYEODBIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21O2P.BrH/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;1H.
What are the key properties of ethyl 2-(triphenyl-λ5-phosphanylidene)acetate;hydrobromide?
ethyl 2-(triphenyl-λ5-phosphanylidene)acetate;hydrobromide has a molecular weight of 429.29 g/mol, XLogP of 3.92, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(triphenyl-λ5-phosphanylidene)acetate;hydrobromide is sourced from PubChem (CID 173228193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).