[2-(2-benzoyl-4-chloroanilino)-2-oxoethyl] 2-[(4-bromobenzoyl)amino]propanoate

C25H20BrClN2O5 — CID 4260264

IUPAC[2-(2-benzoyl-4-chloroanilino)-2-oxoethyl] 2-[(4-bromobenzoyl)amino]propanoate
SMILESCC(NC(=O)c1ccc(Br)cc1)C(=O)OCC(=O)Nc1ccc(Cl)cc1C(=O)c1ccccc1
InChIInChI=1S/C25H20BrClN2O5/c1-15(28-24(32)17-7-9-18(26)10-8-17)25(33)34-14-22(30)29-21-12-11-19(27)13-20(21)23(31)16-5-3-2-4-6-16/h2-13,15H,14H2,1H3,(H,28,32)(H,29,30)
InChIKeyNTMOFXJBQKMUQF-UHFFFAOYSA-N
MW543.80 g/mol
LogP4.63
Rot. Bonds8

About [2-(2-benzoyl-4-chloroanilino)-2-oxoethyl] 2-[(4-bromobenzoyl)amino]propanoate

[2-(2-benzoyl-4-chloroanilino)-2-oxoethyl] 2-[(4-bromobenzoyl)amino]propanoate (PubChem CID 4260264) has the molecular formula C25H20BrClN2O5 and a molecular weight of 543.80 g/mol. Its IUPAC name is [2-(2-benzoyl-4-chloroanilino)-2-oxoethyl] 2-[(4-bromobenzoyl)amino]propanoate.

Molecular Properties

Compound Name[2-(2-benzoyl-4-chloroanilino)-2-oxoethyl] 2-[(4-bromobenzoyl)amino]propanoate
PubChem CID4260264
Molecular FormulaC25H20BrClN2O5
Molecular Weight543.80 g/mol
Exact Mass542.02
IUPAC Name[2-(2-benzoyl-4-chloroanilino)-2-oxoethyl] 2-[(4-bromobenzoyl)amino]propanoate
SMILESCC(NC(=O)c1ccc(Br)cc1)C(=O)OCC(=O)Nc1ccc(Cl)cc1C(=O)c1ccccc1
InChIInChI=1S/C25H20BrClN2O5/c1-15(28-24(32)17-7-9-18(26)10-8-17)25(33)34-14-22(30)29-21-12-11-19(27)13-20(21)23(31)16-5-3-2-4-6-16/h2-13,15H,14H2,1H3,(H,28,32)(H,29,30)
InChIKeyNTMOFXJBQKMUQF-UHFFFAOYSA-N
XLogP4.63
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.80
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(2-benzoyl-4-chloroanilino)-2-oxoethyl] (2R)-2-benzamido-3-methylbutanoate
CID 2436111
[2-(2-benzoyl-4-chloroanilino)-2-oxoethyl] 2-methylpropanoate
CID 7782592
[2-(2-carbamoylanilino)-2-oxoethyl] (2S)-2-[(4-chlorobenzoyl)amino]propanoate
CID 7563374
[2-(4-bromoanilino)-2-oxoethyl] (2S)-2-benzamidopropanoate
CID 2593861
[2-oxo-2-(2,3,4-trifluoroanilino)ethyl] (2S)-2-benzamidopropanoate
CID 7571839
N-[2-(2-benzoyl-4-bromoanilino)-2-oxoethyl]-4-chlorobenzamide
CID 1104902
trans-[2-(2-benzoyl-4-chloroanilino)-2-oxoethyl] (1R,2R)-2-methylcyclopropane-1-carboxylate
CID 8020642
N-(2-benzoyl-4-bromophenyl)-2-methoxyacetamide
CID 166884610
N-(2-benzoyl-4-chlorophenyl)-2-iodoacetamide
CID 12500538
N-(2-benzoyl-4-chlorophenyl)-2-[(4-bromophenyl)sulfonyl-ethylamino]acetamide
CID 45372673
[2-(2,5-difluoroanilino)-2-oxoethyl] (2S)-2-[(2-chlorobenzoyl)amino]propanoate
CID 7570685
N-(2-benzoyl-4-chlorophenyl)-2-(2,4-dichlorophenoxy)acetamide
CID 3544695

Frequently Asked Questions

What is the IUPAC name of [2-(2-benzoyl-4-chloroanilino)-2-oxoethyl] 2-[(4-bromobenzoyl)amino]propanoate?
The IUPAC name of [2-(2-benzoyl-4-chloroanilino)-2-oxoethyl] 2-[(4-bromobenzoyl)amino]propanoate (CID 4260264) is [2-(2-benzoyl-4-chloroanilino)-2-oxoethyl] 2-[(4-bromobenzoyl)amino]propanoate.
What is the SMILES notation for [2-(2-benzoyl-4-chloroanilino)-2-oxoethyl] 2-[(4-bromobenzoyl)amino]propanoate?
The canonical SMILES for [2-(2-benzoyl-4-chloroanilino)-2-oxoethyl] 2-[(4-bromobenzoyl)amino]propanoate is CC(NC(=O)c1ccc(Br)cc1)C(=O)OCC(=O)Nc1ccc(Cl)cc1C(=O)c1ccccc1.
What is the InChIKey of [2-(2-benzoyl-4-chloroanilino)-2-oxoethyl] 2-[(4-bromobenzoyl)amino]propanoate?
The InChIKey is NTMOFXJBQKMUQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20BrClN2O5/c1-15(28-24(32)17-7-9-18(26)10-8-17)25(33)34-14-22(30)29-21-12-11-19(27)13-20(21)23(31)16-5-3-2-4-6-16/h2-13,15H,14H2,1H3,(H,28,32)(H,29,30).
What are the key properties of [2-(2-benzoyl-4-chloroanilino)-2-oxoethyl] 2-[(4-bromobenzoyl)amino]propanoate?
[2-(2-benzoyl-4-chloroanilino)-2-oxoethyl] 2-[(4-bromobenzoyl)amino]propanoate has a molecular weight of 543.80 g/mol, XLogP of 4.63, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-benzoyl-4-chloroanilino)-2-oxoethyl] 2-[(4-bromobenzoyl)amino]propanoate is sourced from PubChem (CID 4260264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).