diethyl 2-[4-(2-bromophenyl)-4-oxobutan-2-yl]propanedioate

C17H21BrO5 — CID 134999759

IUPACdiethyl 2-[4-(2-bromophenyl)-4-oxobutan-2-yl]propanedioate
SMILESCCOC(=O)C(C(=O)OCC)C(C)CC(=O)c1ccccc1Br
InChIInChI=1S/C17H21BrO5/c1-4-22-16(20)15(17(21)23-5-2)11(3)10-14(19)12-8-6-7-9-13(12)18/h6-9,11,15H,4-5,10H2,1-3H3
InChIKeyLTFGXLSWKDMKHO-UHFFFAOYSA-N
MW385.25 g/mol
LogP3.40
Rot. Bonds8

About diethyl 2-[4-(2-bromophenyl)-4-oxobutan-2-yl]propanedioate

diethyl 2-[4-(2-bromophenyl)-4-oxobutan-2-yl]propanedioate (PubChem CID 134999759) has the molecular formula C17H21BrO5 and a molecular weight of 385.25 g/mol. Its IUPAC name is diethyl 2-[4-(2-bromophenyl)-4-oxobutan-2-yl]propanedioate.

Molecular Properties

Compound Namediethyl 2-[4-(2-bromophenyl)-4-oxobutan-2-yl]propanedioate
PubChem CID134999759
Molecular FormulaC17H21BrO5
Molecular Weight385.25 g/mol
Exact Mass384.06
IUPAC Namediethyl 2-[4-(2-bromophenyl)-4-oxobutan-2-yl]propanedioate
SMILESCCOC(=O)C(C(=O)OCC)C(C)CC(=O)c1ccccc1Br
InChIInChI=1S/C17H21BrO5/c1-4-22-16(20)15(17(21)23-5-2)11(3)10-14(19)12-8-6-7-9-13(12)18/h6-9,11,15H,4-5,10H2,1-3H3
InChIKeyLTFGXLSWKDMKHO-UHFFFAOYSA-N
XLogP3.40
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.25
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze diethyl 2-[4-(2-bromophenyl)-4-oxobutan-2-yl]propanedioate 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-[4-(2-nitrophenyl)-4-oxobutan-2-yl]propanedioate
CID 135000428
4-amino-1-(2-bromophenyl)-3-methylbutan-1-one
CID 116916169
ethyl 2-[2-(2-bromophenyl)-2-oxoethyl]-3-formylbut-3-enoate
CID 132528378
3-amino-1-(2-bromophenyl)pentan-1-one
CID 81462482
1-(2-bromophenyl)-2-ethoxyethanone
CID 43799585
diethyl 2-[4-(4-tert-butylphenyl)-4-oxobutan-2-yl]propanedioate
CID 11325940
1-(2-bromophenyl)-2-methylpentan-1-one
CID 107891390
3-amino-1-(2-bromophenyl)-5-methoxypentan-1-one
CID 103967309
ethyl 3-(2-bromophenyl)butanoate
CID 21217383
2-bromo-1-(2-bromophenyl)ethanone
CID 2737522
ethane;propyl 2-bromobenzoate
CID 90697369
[2-(2-bromophenyl)-2-oxoethyl] (2S)-2-phenylbutanoate
CID 2359880

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[4-(2-bromophenyl)-4-oxobutan-2-yl]propanedioate?
The IUPAC name of diethyl 2-[4-(2-bromophenyl)-4-oxobutan-2-yl]propanedioate (CID 134999759) is diethyl 2-[4-(2-bromophenyl)-4-oxobutan-2-yl]propanedioate.
What is the SMILES notation for diethyl 2-[4-(2-bromophenyl)-4-oxobutan-2-yl]propanedioate?
The canonical SMILES for diethyl 2-[4-(2-bromophenyl)-4-oxobutan-2-yl]propanedioate is CCOC(=O)C(C(=O)OCC)C(C)CC(=O)c1ccccc1Br.
What is the InChIKey of diethyl 2-[4-(2-bromophenyl)-4-oxobutan-2-yl]propanedioate?
The InChIKey is LTFGXLSWKDMKHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21BrO5/c1-4-22-16(20)15(17(21)23-5-2)11(3)10-14(19)12-8-6-7-9-13(12)18/h6-9,11,15H,4-5,10H2,1-3H3.
What are the key properties of diethyl 2-[4-(2-bromophenyl)-4-oxobutan-2-yl]propanedioate?
diethyl 2-[4-(2-bromophenyl)-4-oxobutan-2-yl]propanedioate has a molecular weight of 385.25 g/mol, XLogP of 3.40, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[4-(2-bromophenyl)-4-oxobutan-2-yl]propanedioate is sourced from PubChem (CID 134999759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).