ethyl (2R)-3-bromo-3-(bromomethyl)-4-oxo-2-phenacylpentanoate

C16H18Br2O4 — CID 132566025

IUPACethyl (2R)-3-bromo-3-(bromomethyl)-4-oxo-2-phenacylpentanoate
SMILESCCOC(=O)[C@@H](CC(=O)c1ccccc1)C(Br)(CBr)C(C)=O
InChIInChI=1S/C16H18Br2O4/c1-3-22-15(21)13(16(18,10-17)11(2)19)9-14(20)12-7-5-4-6-8-12/h4-8,13H,3,9-10H2,1-2H3/t13-,16?/m1/s1
InChIKeyHYVGIRLJCYSHLA-JBZHPUCOSA-N
MW434.12 g/mol
LogP3.56
Rot. Bonds8

About ethyl (2R)-3-bromo-3-(bromomethyl)-4-oxo-2-phenacylpentanoate

ethyl (2R)-3-bromo-3-(bromomethyl)-4-oxo-2-phenacylpentanoate (PubChem CID 132566025) has the molecular formula C16H18Br2O4 and a molecular weight of 434.12 g/mol. Its IUPAC name is ethyl (2R)-3-bromo-3-(bromomethyl)-4-oxo-2-phenacylpentanoate.

Molecular Properties

Compound Nameethyl (2R)-3-bromo-3-(bromomethyl)-4-oxo-2-phenacylpentanoate
PubChem CID132566025
Molecular FormulaC16H18Br2O4
Molecular Weight434.12 g/mol
Exact Mass431.96
IUPAC Nameethyl (2R)-3-bromo-3-(bromomethyl)-4-oxo-2-phenacylpentanoate
SMILESCCOC(=O)[C@@H](CC(=O)c1ccccc1)C(Br)(CBr)C(C)=O
InChIInChI=1S/C16H18Br2O4/c1-3-22-15(21)13(16(18,10-17)11(2)19)9-14(20)12-7-5-4-6-8-12/h4-8,13H,3,9-10H2,1-2H3/t13-,16?/m1/s1
InChIKeyHYVGIRLJCYSHLA-JBZHPUCOSA-N
XLogP3.56
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.12
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl (2R)-3-bromo-3-(bromomethyl)-4-oxo-2-phenacylpentanoate 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

diethyl 2-[(2S)-1,1,1-trifluoro-4-oxo-4-phenylbutan-2-yl]propanedioate
CID 168863829
(3R)-3-ethoxy-3-hydroxy-1-phenylpropan-1-one
CID 68510519
ethyl 2-acetyl-2-(3-oxo-3-phenylpropyl)pent-4-enoate
CID 53359657
ethyl 2-benzoyl-4-oxopentanoate
CID 14689358
ethyl 2-cyano-5-oxo-3,5-diphenylpentanoate
CID 11088527
dipotassium;ethyl 2-cyano-4-oxo-4-phenylbutanoate;carbonate
CID 158712689
diethyl 2-[(1R)-1-(4-methoxyphenyl)-3-oxo-3-phenylpropyl]propanedioate
CID 97304069
ethyl (2R)-2-benzyl-3-ethyl-3-hydroxypentanoate
CID 102079184
ethyl (2R,3R)-2-hydroxy-5-oxo-3-phenylhexanoate
CID 166438307
benzyl 2-phenacylpentanoate
CID 174539289
(3R)-1,3-diphenylpentane-1,4-dione
CID 90658388
CID 6332799
CID 6332799

Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-3-bromo-3-(bromomethyl)-4-oxo-2-phenacylpentanoate?
The IUPAC name of ethyl (2R)-3-bromo-3-(bromomethyl)-4-oxo-2-phenacylpentanoate (CID 132566025) is ethyl (2R)-3-bromo-3-(bromomethyl)-4-oxo-2-phenacylpentanoate.
What is the SMILES notation for ethyl (2R)-3-bromo-3-(bromomethyl)-4-oxo-2-phenacylpentanoate?
The canonical SMILES for ethyl (2R)-3-bromo-3-(bromomethyl)-4-oxo-2-phenacylpentanoate is CCOC(=O)[C@@H](CC(=O)c1ccccc1)C(Br)(CBr)C(C)=O.
What is the InChIKey of ethyl (2R)-3-bromo-3-(bromomethyl)-4-oxo-2-phenacylpentanoate?
The InChIKey is HYVGIRLJCYSHLA-JBZHPUCOSA-N. The full InChI is InChI=1S/C16H18Br2O4/c1-3-22-15(21)13(16(18,10-17)11(2)19)9-14(20)12-7-5-4-6-8-12/h4-8,13H,3,9-10H2,1-2H3/t13-,16?/m1/s1.
What are the key properties of ethyl (2R)-3-bromo-3-(bromomethyl)-4-oxo-2-phenacylpentanoate?
ethyl (2R)-3-bromo-3-(bromomethyl)-4-oxo-2-phenacylpentanoate has a molecular weight of 434.12 g/mol, XLogP of 3.56, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-3-bromo-3-(bromomethyl)-4-oxo-2-phenacylpentanoate is sourced from PubChem (CID 132566025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).