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

C24H17Br2NO6 — CID 11613938

IUPACbis[2-(2-bromophenyl)-2-oxoethyl] 2-aminobenzene-1,4-dicarboxylate
SMILESNc1cc(C(=O)OCC(=O)c2ccccc2Br)ccc1C(=O)OCC(=O)c1ccccc1Br
InChIInChI=1S/C24H17Br2NO6/c25-18-7-3-1-5-15(18)21(28)12-32-23(30)14-9-10-17(20(27)11-14)24(31)33-13-22(29)16-6-2-4-8-19(16)26/h1-11H,12-13,27H2
InChIKeyZTHDSSQRBNWLBF-UHFFFAOYSA-N
MW575.21 g/mol
LogP4.87
Rot. Bonds8

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

bis[2-(2-bromophenyl)-2-oxoethyl] 2-aminobenzene-1,4-dicarboxylate (PubChem CID 11613938) has the molecular formula C24H17Br2NO6 and a molecular weight of 575.21 g/mol. Its IUPAC name is bis[2-(2-bromophenyl)-2-oxoethyl] 2-aminobenzene-1,4-dicarboxylate.

Molecular Properties

Compound Namebis[2-(2-bromophenyl)-2-oxoethyl] 2-aminobenzene-1,4-dicarboxylate
PubChem CID11613938
Molecular FormulaC24H17Br2NO6
Molecular Weight575.21 g/mol
Exact Mass572.94
IUPAC Namebis[2-(2-bromophenyl)-2-oxoethyl] 2-aminobenzene-1,4-dicarboxylate
SMILESNc1cc(C(=O)OCC(=O)c2ccccc2Br)ccc1C(=O)OCC(=O)c1ccccc1Br
InChIInChI=1S/C24H17Br2NO6/c25-18-7-3-1-5-15(18)21(28)12-32-23(30)14-9-10-17(20(27)11-14)24(31)33-13-22(29)16-6-2-4-8-19(16)26/h1-11H,12-13,27H2
InChIKeyZTHDSSQRBNWLBF-UHFFFAOYSA-N
XLogP4.87
TPSA112.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500575.21
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[2-(2-bromophenyl)-2-oxoethyl] 2-fluoropyridine-4-carboxylate
CID 75493658
bis[2-(4-amino-3,5-dichlorophenyl)-2-oxoethyl] 2-aminobenzene-1,4-dicarboxylate
CID 11692780
[2-(2-bromophenyl)-2-oxoethyl] 2,5-dimethylbenzoate
CID 2345743
[2-(3,4-dichlorophenyl)-2-oxoethyl] 2-aminobenzoate
CID 15702453
[2-(2,5-dimethylphenyl)-2-oxoethyl] 2-bromobenzoate
CID 2565891
1-(2-bromophenyl)-2-ethoxyethanone
CID 43799585
[2-(2-bromophenyl)-2-oxoethyl] 2-[(4-fluorophenyl)methoxy]benzoate
CID 23768164
phenacyl 3-bromo-4-methylbenzoate
CID 882326
[2-(2-bromoanilino)-2-oxoethyl] 2-amino-4-chlorobenzoate
CID 7509052
[2-[4-(2,2-dimethylpropanoylamino)phenyl]-2-oxoethyl] 2-bromobenzoate
CID 7433917
[2-(2-methoxyphenyl)-2-oxoethyl] 4-bromobenzoate
CID 2357062
2-(2-bromophenoxy)-1-(2-bromophenyl)ethanone
CID 60623805

Frequently Asked Questions

What is the IUPAC name of bis[2-(2-bromophenyl)-2-oxoethyl] 2-aminobenzene-1,4-dicarboxylate?
The IUPAC name of bis[2-(2-bromophenyl)-2-oxoethyl] 2-aminobenzene-1,4-dicarboxylate (CID 11613938) is bis[2-(2-bromophenyl)-2-oxoethyl] 2-aminobenzene-1,4-dicarboxylate.
What is the SMILES notation for bis[2-(2-bromophenyl)-2-oxoethyl] 2-aminobenzene-1,4-dicarboxylate?
The canonical SMILES for bis[2-(2-bromophenyl)-2-oxoethyl] 2-aminobenzene-1,4-dicarboxylate is Nc1cc(C(=O)OCC(=O)c2ccccc2Br)ccc1C(=O)OCC(=O)c1ccccc1Br.
What is the InChIKey of bis[2-(2-bromophenyl)-2-oxoethyl] 2-aminobenzene-1,4-dicarboxylate?
The InChIKey is ZTHDSSQRBNWLBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17Br2NO6/c25-18-7-3-1-5-15(18)21(28)12-32-23(30)14-9-10-17(20(27)11-14)24(31)33-13-22(29)16-6-2-4-8-19(16)26/h1-11H,12-13,27H2.
What are the key properties of bis[2-(2-bromophenyl)-2-oxoethyl] 2-aminobenzene-1,4-dicarboxylate?
bis[2-(2-bromophenyl)-2-oxoethyl] 2-aminobenzene-1,4-dicarboxylate has a molecular weight of 575.21 g/mol, XLogP of 4.87, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for bis[2-(2-bromophenyl)-2-oxoethyl] 2-aminobenzene-1,4-dicarboxylate is sourced from PubChem (CID 11613938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).