[2-(4-bromo-2-chloroanilino)-2-oxoethyl] 4-oxo-4-(4-propoxyphenyl)butanoate

C21H21BrClNO5 — CID 55469901

IUPAC[2-(4-bromo-2-chloroanilino)-2-oxoethyl] 4-oxo-4-(4-propoxyphenyl)butanoate
SMILESCCCOc1ccc(C(=O)CCC(=O)OCC(=O)Nc2ccc(Br)cc2Cl)cc1
InChIInChI=1S/C21H21BrClNO5/c1-2-11-28-16-6-3-14(4-7-16)19(25)9-10-21(27)29-13-20(26)24-18-8-5-15(22)12-17(18)23/h3-8,12H,2,9-11,13H2,1H3,(H,24,26)
InChIKeyRSBOQCIHLVWYSY-UHFFFAOYSA-N
MW482.76 g/mol
LogP5.04
Rot. Bonds10

About [2-(4-bromo-2-chloroanilino)-2-oxoethyl] 4-oxo-4-(4-propoxyphenyl)butanoate

[2-(4-bromo-2-chloroanilino)-2-oxoethyl] 4-oxo-4-(4-propoxyphenyl)butanoate (PubChem CID 55469901) has the molecular formula C21H21BrClNO5 and a molecular weight of 482.76 g/mol. Its IUPAC name is [2-(4-bromo-2-chloroanilino)-2-oxoethyl] 4-oxo-4-(4-propoxyphenyl)butanoate.

Molecular Properties

Compound Name[2-(4-bromo-2-chloroanilino)-2-oxoethyl] 4-oxo-4-(4-propoxyphenyl)butanoate
PubChem CID55469901
Molecular FormulaC21H21BrClNO5
Molecular Weight482.76 g/mol
Exact Mass481.03
IUPAC Name[2-(4-bromo-2-chloroanilino)-2-oxoethyl] 4-oxo-4-(4-propoxyphenyl)butanoate
SMILESCCCOc1ccc(C(=O)CCC(=O)OCC(=O)Nc2ccc(Br)cc2Cl)cc1
InChIInChI=1S/C21H21BrClNO5/c1-2-11-28-16-6-3-14(4-7-16)19(25)9-10-21(27)29-13-20(26)24-18-8-5-15(22)12-17(18)23/h3-8,12H,2,9-11,13H2,1H3,(H,24,26)
InChIKeyRSBOQCIHLVWYSY-UHFFFAOYSA-N
XLogP5.04
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.76
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(4-bromo-2-chlorophenyl)-4-propoxybenzamide
CID 8863043
[2-oxo-2-(2,4,6-trimethylanilino)ethyl] 4-oxo-4-(4-propoxyphenyl)butanoate
CID 7189810
[2-(2-chloro-4-methylanilino)-2-oxoethyl] 2-(4-propanoylphenoxy)acetate
CID 7855164
[2-(2-chloro-4-methylanilino)-2-oxoethyl] 4-(4-methylsulfanylphenyl)-4-oxobutanoate
CID 7829271
butyl 4-oxo-4-(4-propoxyphenyl)butanoate
CID 60731121
[2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl] 4-oxo-4-(4-propoxyphenyl)butanoate
CID 4315208
[2-(4-bromo-2-chloroanilino)-2-oxoethyl] 4-(3-methylanilino)-4-oxobutanoate
CID 17261039
[2-(4-bromo-2-chloroanilino)-2-oxoethyl] 4-(cyclohexylamino)-4-oxobutanoate
CID 17258306
[2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 2-(4-propanoylphenoxy)acetate
CID 40719319
[2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 4-(4-ethoxyphenyl)-4-oxobutanoate
CID 7133179
N-(4-bromo-2-chlorophenyl)-2-[4-(methylamino)phenoxy]acetamide
CID 61028460
N-(4-bromo-2-chlorophenyl)-2-(4-propan-2-ylphenoxy)acetamide
CID 53267518

Frequently Asked Questions

What is the IUPAC name of [2-(4-bromo-2-chloroanilino)-2-oxoethyl] 4-oxo-4-(4-propoxyphenyl)butanoate?
The IUPAC name of [2-(4-bromo-2-chloroanilino)-2-oxoethyl] 4-oxo-4-(4-propoxyphenyl)butanoate (CID 55469901) is [2-(4-bromo-2-chloroanilino)-2-oxoethyl] 4-oxo-4-(4-propoxyphenyl)butanoate.
What is the SMILES notation for [2-(4-bromo-2-chloroanilino)-2-oxoethyl] 4-oxo-4-(4-propoxyphenyl)butanoate?
The canonical SMILES for [2-(4-bromo-2-chloroanilino)-2-oxoethyl] 4-oxo-4-(4-propoxyphenyl)butanoate is CCCOc1ccc(C(=O)CCC(=O)OCC(=O)Nc2ccc(Br)cc2Cl)cc1.
What is the InChIKey of [2-(4-bromo-2-chloroanilino)-2-oxoethyl] 4-oxo-4-(4-propoxyphenyl)butanoate?
The InChIKey is RSBOQCIHLVWYSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21BrClNO5/c1-2-11-28-16-6-3-14(4-7-16)19(25)9-10-21(27)29-13-20(26)24-18-8-5-15(22)12-17(18)23/h3-8,12H,2,9-11,13H2,1H3,(H,24,26).
What are the key properties of [2-(4-bromo-2-chloroanilino)-2-oxoethyl] 4-oxo-4-(4-propoxyphenyl)butanoate?
[2-(4-bromo-2-chloroanilino)-2-oxoethyl] 4-oxo-4-(4-propoxyphenyl)butanoate has a molecular weight of 482.76 g/mol, XLogP of 5.04, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-bromo-2-chloroanilino)-2-oxoethyl] 4-oxo-4-(4-propoxyphenyl)butanoate is sourced from PubChem (CID 55469901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).