bis[2-(4-bromophenyl)-2-oxoethyl] 4,5-dichlorobenzene-1,2-dicarboxylate

C24H14Br2Cl2O6 — CID 3112620

IUPACbis[2-(4-bromophenyl)-2-oxoethyl] 4,5-dichlorobenzene-1,2-dicarboxylate
SMILESO=C(COC(=O)c1cc(Cl)c(Cl)cc1C(=O)OCC(=O)c1ccc(Br)cc1)c1ccc(Br)cc1
InChIInChI=1S/C24H14Br2Cl2O6/c25-15-5-1-13(2-6-15)21(29)11-33-23(31)17-9-19(27)20(28)10-18(17)24(32)34-12-22(30)14-3-7-16(26)8-4-14/h1-10H,11-12H2
InChIKeyIYRALZIJCXBBSZ-UHFFFAOYSA-N
MW629.08 g/mol
LogP6.60
Rot. Bonds8

About bis[2-(4-bromophenyl)-2-oxoethyl] 4,5-dichlorobenzene-1,2-dicarboxylate

bis[2-(4-bromophenyl)-2-oxoethyl] 4,5-dichlorobenzene-1,2-dicarboxylate (PubChem CID 3112620) has the molecular formula C24H14Br2Cl2O6 and a molecular weight of 629.08 g/mol. Its IUPAC name is bis[2-(4-bromophenyl)-2-oxoethyl] 4,5-dichlorobenzene-1,2-dicarboxylate.

Molecular Properties

Compound Namebis[2-(4-bromophenyl)-2-oxoethyl] 4,5-dichlorobenzene-1,2-dicarboxylate
PubChem CID3112620
Molecular FormulaC24H14Br2Cl2O6
Molecular Weight629.08 g/mol
Exact Mass625.85
IUPAC Namebis[2-(4-bromophenyl)-2-oxoethyl] 4,5-dichlorobenzene-1,2-dicarboxylate
SMILESO=C(COC(=O)c1cc(Cl)c(Cl)cc1C(=O)OCC(=O)c1ccc(Br)cc1)c1ccc(Br)cc1
InChIInChI=1S/C24H14Br2Cl2O6/c25-15-5-1-13(2-6-15)21(29)11-33-23(31)17-9-19(27)20(28)10-18(17)24(32)34-12-22(30)14-3-7-16(26)8-4-14/h1-10H,11-12H2
InChIKeyIYRALZIJCXBBSZ-UHFFFAOYSA-N
XLogP6.60
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.08
LogP ≤ 56.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(4-bromophenyl)-2-oxoethyl] 2-chloro-5-nitrobenzoate
CID 2306188
bis[2-(4-bromophenyl)-2-oxoethyl] 2-bromobenzene-1,3-dicarboxylate
CID 2728564
[2-(4-bromophenyl)-2-oxoethyl] 2,5-dimethylfuran-3-carboxylate
CID 2584960
[2-(4-bromophenyl)-2-oxoethyl] 4-fluoro-2-methylbenzoate
CID 4675780
[2-(3,4-dichlorophenyl)-2-oxoethyl] 2-aminobenzoate
CID 15702453
[2-(4-fluorophenyl)-2-oxoethyl] 5-bromo-2-fluorobenzoate
CID 55339020
[2-(4-bromophenyl)-2-oxoethyl] 2-hydroxy-5-methoxybenzoate
CID 7442136
[2-(4-bromophenyl)-2-oxoethyl] 4-ethylbenzoate
CID 874966
[2-(4-chlorophenyl)-2-oxoethyl] 2-chlorobenzoate
CID 587174
[2-(3,4-dichlorophenyl)-2-oxoethyl] 4-[(4-bromophenoxy)methyl]benzoate
CID 126186853
[2-(3-bromophenyl)-2-oxoethyl] 3,4-dichlorobenzoate
CID 7873534
[2-(4-bromophenyl)-2-oxoethyl] 7-chloro-8-methyl-2-(4-methylphenyl)quinoline-4-carboxylate
CID 3485535

Frequently Asked Questions

What is the IUPAC name of bis[2-(4-bromophenyl)-2-oxoethyl] 4,5-dichlorobenzene-1,2-dicarboxylate?
The IUPAC name of bis[2-(4-bromophenyl)-2-oxoethyl] 4,5-dichlorobenzene-1,2-dicarboxylate (CID 3112620) is bis[2-(4-bromophenyl)-2-oxoethyl] 4,5-dichlorobenzene-1,2-dicarboxylate.
What is the SMILES notation for bis[2-(4-bromophenyl)-2-oxoethyl] 4,5-dichlorobenzene-1,2-dicarboxylate?
The canonical SMILES for bis[2-(4-bromophenyl)-2-oxoethyl] 4,5-dichlorobenzene-1,2-dicarboxylate is O=C(COC(=O)c1cc(Cl)c(Cl)cc1C(=O)OCC(=O)c1ccc(Br)cc1)c1ccc(Br)cc1.
What is the InChIKey of bis[2-(4-bromophenyl)-2-oxoethyl] 4,5-dichlorobenzene-1,2-dicarboxylate?
The InChIKey is IYRALZIJCXBBSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H14Br2Cl2O6/c25-15-5-1-13(2-6-15)21(29)11-33-23(31)17-9-19(27)20(28)10-18(17)24(32)34-12-22(30)14-3-7-16(26)8-4-14/h1-10H,11-12H2.
What are the key properties of bis[2-(4-bromophenyl)-2-oxoethyl] 4,5-dichlorobenzene-1,2-dicarboxylate?
bis[2-(4-bromophenyl)-2-oxoethyl] 4,5-dichlorobenzene-1,2-dicarboxylate has a molecular weight of 629.08 g/mol, XLogP of 6.60, 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] 4,5-dichlorobenzene-1,2-dicarboxylate is sourced from PubChem (CID 3112620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).