(2-oxo-1,2-diphenylethyl) 2,5-dibromobenzoate

C21H14Br2O3 — CID 4126721

IUPAC(2-oxo-1,2-diphenylethyl) 2,5-dibromobenzoate
SMILESO=C(OC(C(=O)c1ccccc1)c1ccccc1)c1cc(Br)ccc1Br
InChIInChI=1S/C21H14Br2O3/c22-16-11-12-18(23)17(13-16)21(25)26-20(15-9-5-2-6-10-15)19(24)14-7-3-1-4-8-14/h1-13,20H
InChIKeyJVZMLLRPSKYLDV-UHFFFAOYSA-N
MW474.15 g/mol
LogP5.99
Rot. Bonds5

About (2-oxo-1,2-diphenylethyl) 2,5-dibromobenzoate

(2-oxo-1,2-diphenylethyl) 2,5-dibromobenzoate (PubChem CID 4126721) has the molecular formula C21H14Br2O3 and a molecular weight of 474.15 g/mol. Its IUPAC name is (2-oxo-1,2-diphenylethyl) 2,5-dibromobenzoate.

Molecular Properties

Compound Name(2-oxo-1,2-diphenylethyl) 2,5-dibromobenzoate
PubChem CID4126721
Molecular FormulaC21H14Br2O3
Molecular Weight474.15 g/mol
Exact Mass471.93
IUPAC Name(2-oxo-1,2-diphenylethyl) 2,5-dibromobenzoate
SMILESO=C(OC(C(=O)c1ccccc1)c1ccccc1)c1cc(Br)ccc1Br
InChIInChI=1S/C21H14Br2O3/c22-16-11-12-18(23)17(13-16)21(25)26-20(15-9-5-2-6-10-15)19(24)14-7-3-1-4-8-14/h1-13,20H
InChIKeyJVZMLLRPSKYLDV-UHFFFAOYSA-N
XLogP5.99
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.15
LogP ≤ 55.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (2-oxo-1,2-diphenylethyl) 2,5-dibromobenzoate 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

[(1S)-1-(4-chlorophenyl)-2-oxo-2-phenylethyl] 5-bromo-2-hydroxybenzoate
CID 27138525
(2-oxo-1,2-diphenylethyl) 6-bromo-2-oxochromene-3-carboxylate
CID 2910071
[(1R)-2-oxo-1,2-diphenylethyl] 4-bromo-3-nitrobenzoate
CID 1336717
(2-oxo-1,2-diphenylethyl) 3,4-dihydroxybenzoate
CID 23738197
(2-oxo-1,2-diphenylethyl) 2-hydrazinylbenzoate
CID 174432426
(2-oxo-1,2-diphenylethyl) 3,4-dimethoxybenzoate
CID 19132863
(1-oxo-1-phenylpropan-2-yl) 2-bromo-5-fluorobenzoate
CID 55404957
[(1S)-2-oxo-1,2-diphenylethyl] 4-chlorobenzoate
CID 2360889
(2-oxo-1,2-diphenylethyl) 2,2-diphenylacetate
CID 2935756
(2-oxo-1,2-diphenylethyl) 3,5-dimethoxybenzoate
CID 23855920
(1-oxo-1-phenylpropan-2-yl) 5-bromo-2-fluorobenzoate
CID 55338939
(2-oxo-1,2-diphenylethyl) 2-chloro-5-sulfamoylbenzoate
CID 42985828

Frequently Asked Questions

What is the IUPAC name of (2-oxo-1,2-diphenylethyl) 2,5-dibromobenzoate?
The IUPAC name of (2-oxo-1,2-diphenylethyl) 2,5-dibromobenzoate (CID 4126721) is (2-oxo-1,2-diphenylethyl) 2,5-dibromobenzoate.
What is the SMILES notation for (2-oxo-1,2-diphenylethyl) 2,5-dibromobenzoate?
The canonical SMILES for (2-oxo-1,2-diphenylethyl) 2,5-dibromobenzoate is O=C(OC(C(=O)c1ccccc1)c1ccccc1)c1cc(Br)ccc1Br.
What is the InChIKey of (2-oxo-1,2-diphenylethyl) 2,5-dibromobenzoate?
The InChIKey is JVZMLLRPSKYLDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14Br2O3/c22-16-11-12-18(23)17(13-16)21(25)26-20(15-9-5-2-6-10-15)19(24)14-7-3-1-4-8-14/h1-13,20H.
What are the key properties of (2-oxo-1,2-diphenylethyl) 2,5-dibromobenzoate?
(2-oxo-1,2-diphenylethyl) 2,5-dibromobenzoate has a molecular weight of 474.15 g/mol, XLogP of 5.99, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-oxo-1,2-diphenylethyl) 2,5-dibromobenzoate is sourced from PubChem (CID 4126721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).