ethyl (2E)-2-[2-(4-bromophenyl)-2-oxo-1-phenylselanylethylidene]pentanoate

C21H21BrO3Se — CID 15945890

IUPACethyl (2E)-2-[2-(4-bromophenyl)-2-oxo-1-phenylselanylethylidene]pentanoate
SMILESCCC/C(C(=O)OCC)=C(\[Se]c1ccccc1)C(=O)c1ccc(Br)cc1
InChIInChI=1S/C21H21BrO3Se/c1-3-8-18(21(24)25-4-2)20(26-17-9-6-5-7-10-17)19(23)15-11-13-16(22)14-12-15/h5-7,9-14H,3-4,8H2,1-2H3/b20-18+
InChIKeyLIKFCBFGZXQMEM-CZIZESTLSA-N
MW480.26 g/mol
LogP4.28
Rot. Bonds8

About ethyl (2E)-2-[2-(4-bromophenyl)-2-oxo-1-phenylselanylethylidene]pentanoate

ethyl (2E)-2-[2-(4-bromophenyl)-2-oxo-1-phenylselanylethylidene]pentanoate (PubChem CID 15945890) has the molecular formula C21H21BrO3Se and a molecular weight of 480.26 g/mol. Its IUPAC name is ethyl (2E)-2-[2-(4-bromophenyl)-2-oxo-1-phenylselanylethylidene]pentanoate.

Molecular Properties

Compound Nameethyl (2E)-2-[2-(4-bromophenyl)-2-oxo-1-phenylselanylethylidene]pentanoate
PubChem CID15945890
Molecular FormulaC21H21BrO3Se
Molecular Weight480.26 g/mol
Exact Mass479.98
IUPAC Nameethyl (2E)-2-[2-(4-bromophenyl)-2-oxo-1-phenylselanylethylidene]pentanoate
SMILESCCC/C(C(=O)OCC)=C(\[Se]c1ccccc1)C(=O)c1ccc(Br)cc1
InChIInChI=1S/C21H21BrO3Se/c1-3-8-18(21(24)25-4-2)20(26-17-9-6-5-7-10-17)19(23)15-11-13-16(22)14-12-15/h5-7,9-14H,3-4,8H2,1-2H3/b20-18+
InChIKeyLIKFCBFGZXQMEM-CZIZESTLSA-N
XLogP4.28
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.26
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze ethyl (2E)-2-[2-(4-bromophenyl)-2-oxo-1-phenylselanylethylidene]pentanoate 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

ethyl 3-(4-bromophenyl)-2,3-dioxopropanoate
CID 132514672
ethyl 2-oxo-2-phenylacetate
CID 15349
ethyl (E)-2-benzoyl-3-(4-bromophenyl)prop-2-enoate
CID 5388477
ethyl (E)-4-(4-bromophenyl)-3-fluoro-2-methyl-4-oxobut-2-enoate
CID 44605453
diethyl 2-[amino-(4-bromophenyl)methylidene]propanedioate
CID 135043315
ethyl (E)-2-phenylselanylhex-2-enoate
CID 12631119
1-(4-methylphenyl)-3,3-bis(methylsulfanyl)-2-phenylselanylprop-2-en-1-one
CID 122370955
diethyl (E)-2-hex-1-ynyl-3-phenylselanylbut-2-enedioate
CID 46854029
ethane;methanamine;methane;methyl (2E)-2-[amino-(4-bromophenyl)methylidene]pentanoate
CID 164901392
ethyl 2-(benzenesulfonyl)-3-(4-bromophenyl)-3-oxopropanoate
CID 141375236
ethyl (E)-4-(4-bromophenyl)-4-oxobut-2-enoate
CID 11196819
ethyl 2-(4-bromophenyl)-2-diazoacetate
CID 53401259

Frequently Asked Questions

What is the IUPAC name of ethyl (2E)-2-[2-(4-bromophenyl)-2-oxo-1-phenylselanylethylidene]pentanoate?
The IUPAC name of ethyl (2E)-2-[2-(4-bromophenyl)-2-oxo-1-phenylselanylethylidene]pentanoate (CID 15945890) is ethyl (2E)-2-[2-(4-bromophenyl)-2-oxo-1-phenylselanylethylidene]pentanoate.
What is the SMILES notation for ethyl (2E)-2-[2-(4-bromophenyl)-2-oxo-1-phenylselanylethylidene]pentanoate?
The canonical SMILES for ethyl (2E)-2-[2-(4-bromophenyl)-2-oxo-1-phenylselanylethylidene]pentanoate is CCC/C(C(=O)OCC)=C(\[Se]c1ccccc1)C(=O)c1ccc(Br)cc1.
What is the InChIKey of ethyl (2E)-2-[2-(4-bromophenyl)-2-oxo-1-phenylselanylethylidene]pentanoate?
The InChIKey is LIKFCBFGZXQMEM-CZIZESTLSA-N. The full InChI is InChI=1S/C21H21BrO3Se/c1-3-8-18(21(24)25-4-2)20(26-17-9-6-5-7-10-17)19(23)15-11-13-16(22)14-12-15/h5-7,9-14H,3-4,8H2,1-2H3/b20-18+.
What are the key properties of ethyl (2E)-2-[2-(4-bromophenyl)-2-oxo-1-phenylselanylethylidene]pentanoate?
ethyl (2E)-2-[2-(4-bromophenyl)-2-oxo-1-phenylselanylethylidene]pentanoate has a molecular weight of 480.26 g/mol, XLogP of 4.28, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E)-2-[2-(4-bromophenyl)-2-oxo-1-phenylselanylethylidene]pentanoate is sourced from PubChem (CID 15945890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).