bis[2-(4-bromophenyl)-2-oxoethyl] 2-bromobenzene-1,3-dicarboxylate

C24H15Br3O6 — CID 2728564

IUPACbis[2-(4-bromophenyl)-2-oxoethyl] 2-bromobenzene-1,3-dicarboxylate
SMILESO=C(COC(=O)c1cccc(C(=O)OCC(=O)c2ccc(Br)cc2)c1Br)c1ccc(Br)cc1
InChIInChI=1S/C24H15Br3O6/c25-16-8-4-14(5-9-16)20(28)12-32-23(30)18-2-1-3-19(22(18)27)24(31)33-13-21(29)15-6-10-17(26)11-7-15/h1-11H,12-13H2
InChIKeyUDCFQDKEPUCFOE-UHFFFAOYSA-N
MW639.09 g/mol
LogP6.05
Rot. Bonds8

About bis[2-(4-bromophenyl)-2-oxoethyl] 2-bromobenzene-1,3-dicarboxylate

bis[2-(4-bromophenyl)-2-oxoethyl] 2-bromobenzene-1,3-dicarboxylate (PubChem CID 2728564) has the molecular formula C24H15Br3O6 and a molecular weight of 639.09 g/mol. Its IUPAC name is bis[2-(4-bromophenyl)-2-oxoethyl] 2-bromobenzene-1,3-dicarboxylate.

Molecular Properties

Compound Namebis[2-(4-bromophenyl)-2-oxoethyl] 2-bromobenzene-1,3-dicarboxylate
PubChem CID2728564
Molecular FormulaC24H15Br3O6
Molecular Weight639.09 g/mol
Exact Mass635.84
IUPAC Namebis[2-(4-bromophenyl)-2-oxoethyl] 2-bromobenzene-1,3-dicarboxylate
SMILESO=C(COC(=O)c1cccc(C(=O)OCC(=O)c2ccc(Br)cc2)c1Br)c1ccc(Br)cc1
InChIInChI=1S/C24H15Br3O6/c25-16-8-4-14(5-9-16)20(28)12-32-23(30)18-2-1-3-19(22(18)27)24(31)33-13-21(29)15-6-10-17(26)11-7-15/h1-11H,12-13H2
InChIKeyUDCFQDKEPUCFOE-UHFFFAOYSA-N
XLogP6.05
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.09
LogP ≤ 56.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

bis[2-(4-bromophenyl)-2-oxoethyl] 4,5-dichlorobenzene-1,2-dicarboxylate
CID 3112620
[2-(4-bromophenyl)-2-oxoethyl] 3-fluorobenzoate
CID 19132570
[2-(4-bromophenyl)-2-oxoethyl] 4-ethylbenzoate
CID 874966
[2-(4-bromophenyl)-2-oxoethyl] 2,5-dimethylfuran-3-carboxylate
CID 2584960
[2-(4-bromophenyl)-2-oxoethyl] 4-fluoro-2-methylbenzoate
CID 4675780
[2-(4-bromophenyl)-2-oxoethyl] 3-phenoxybenzoate
CID 7701050
[2-(4-bromophenyl)-2-oxoethyl] 2-hydroxy-5-methoxybenzoate
CID 7442136
[2-(4-fluorophenyl)-2-oxoethyl] 5-bromo-2-fluorobenzoate
CID 55339020
[2-(2-methoxyphenyl)-2-oxoethyl] 4-bromobenzoate
CID 2357062
[2-(4-chlorophenyl)-2-oxoethyl] 2-chlorobenzoate
CID 587174
[2-(4-bromophenyl)-2-oxoethyl] 1-oxidopyridin-1-ium-2-carboxylate
CID 7803211
[2-[4-(4-bromophenyl)phenyl]-2-oxoethyl] 4-(hydroxymethyl)benzoate
CID 18275085

Frequently Asked Questions

What is the IUPAC name of bis[2-(4-bromophenyl)-2-oxoethyl] 2-bromobenzene-1,3-dicarboxylate?
The IUPAC name of bis[2-(4-bromophenyl)-2-oxoethyl] 2-bromobenzene-1,3-dicarboxylate (CID 2728564) is bis[2-(4-bromophenyl)-2-oxoethyl] 2-bromobenzene-1,3-dicarboxylate.
What is the SMILES notation for bis[2-(4-bromophenyl)-2-oxoethyl] 2-bromobenzene-1,3-dicarboxylate?
The canonical SMILES for bis[2-(4-bromophenyl)-2-oxoethyl] 2-bromobenzene-1,3-dicarboxylate is O=C(COC(=O)c1cccc(C(=O)OCC(=O)c2ccc(Br)cc2)c1Br)c1ccc(Br)cc1.
What is the InChIKey of bis[2-(4-bromophenyl)-2-oxoethyl] 2-bromobenzene-1,3-dicarboxylate?
The InChIKey is UDCFQDKEPUCFOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H15Br3O6/c25-16-8-4-14(5-9-16)20(28)12-32-23(30)18-2-1-3-19(22(18)27)24(31)33-13-21(29)15-6-10-17(26)11-7-15/h1-11H,12-13H2.
What are the key properties of bis[2-(4-bromophenyl)-2-oxoethyl] 2-bromobenzene-1,3-dicarboxylate?
bis[2-(4-bromophenyl)-2-oxoethyl] 2-bromobenzene-1,3-dicarboxylate has a molecular weight of 639.09 g/mol, XLogP of 6.05, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis[2-(4-bromophenyl)-2-oxoethyl] 2-bromobenzene-1,3-dicarboxylate is sourced from PubChem (CID 2728564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).