[2-(4-bromophenyl)-2-oxoethyl] (2S)-2-anilino-4-oxo-4-phenylbutanoate

C24H20BrNO4 — CID 41039145

IUPAC[2-(4-bromophenyl)-2-oxoethyl] (2S)-2-anilino-4-oxo-4-phenylbutanoate
SMILESO=C(COC(=O)[C@H](CC(=O)c1ccccc1)Nc1ccccc1)c1ccc(Br)cc1
InChIInChI=1S/C24H20BrNO4/c25-19-13-11-18(12-14-19)23(28)16-30-24(29)21(26-20-9-5-2-6-10-20)15-22(27)17-7-3-1-4-8-17/h1-14,21,26H,15-16H2/t21-/m0/s1
InChIKeyHXMDTWMWGYPKMN-NRFANRHFSA-N
MW466.33 g/mol
LogP4.93
Rot. Bonds9

About [2-(4-bromophenyl)-2-oxoethyl] (2S)-2-anilino-4-oxo-4-phenylbutanoate

[2-(4-bromophenyl)-2-oxoethyl] (2S)-2-anilino-4-oxo-4-phenylbutanoate (PubChem CID 41039145) has the molecular formula C24H20BrNO4 and a molecular weight of 466.33 g/mol. Its IUPAC name is [2-(4-bromophenyl)-2-oxoethyl] (2S)-2-anilino-4-oxo-4-phenylbutanoate.

Molecular Properties

Compound Name[2-(4-bromophenyl)-2-oxoethyl] (2S)-2-anilino-4-oxo-4-phenylbutanoate
PubChem CID41039145
Molecular FormulaC24H20BrNO4
Molecular Weight466.33 g/mol
Exact Mass465.06
IUPAC Name[2-(4-bromophenyl)-2-oxoethyl] (2S)-2-anilino-4-oxo-4-phenylbutanoate
SMILESO=C(COC(=O)[C@H](CC(=O)c1ccccc1)Nc1ccccc1)c1ccc(Br)cc1
InChIInChI=1S/C24H20BrNO4/c25-19-13-11-18(12-14-19)23(28)16-30-24(29)21(26-20-9-5-2-6-10-20)15-22(27)17-7-3-1-4-8-17/h1-14,21,26H,15-16H2/t21-/m0/s1
InChIKeyHXMDTWMWGYPKMN-NRFANRHFSA-N
XLogP4.93
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.33
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [2-(4-bromophenyl)-2-oxoethyl] (2S)-2-anilino-4-oxo-4-phenylbutanoate with MolForge

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Related Compounds

[2-(4-bromophenyl)-2-oxoethyl] (2S)-2-(4-chloroanilino)-4-oxo-4-phenylbutanoate
CID 41039141
[2-(4-fluorophenyl)-2-oxoethyl] 2-(4-fluoroanilino)-4-oxo-4-phenylbutanoate
CID 3904587
[2-(4-methylphenyl)-2-oxoethyl] (2S)-2-(3,4-dimethylanilino)-4-oxo-4-phenylbutanoate
CID 41039140
[2-(4-bromophenyl)-2-oxoethyl] (2S)-2-benzamido-4-methylsulfanylbutanoate
CID 40882862
(2S)-2-anilino-4-oxo-4-phenylbutanoate
CID 7085378
4-(4-bromophenyl)-2-methyl-1-phenylbutane-1,4-dione
CID 173018498
[2-(3-nitrophenyl)-2-oxoethyl] (2S)-2-(4-fluoroanilino)-4-oxo-4-phenylbutanoate
CID 41039155
[2-(3-nitrophenyl)-2-oxoethyl] 2-(4-chloroanilino)-4-oxo-4-phenylbutanoate
CID 2933351
[2-(4-methoxyphenyl)-2-oxoethyl] (2R)-2-(2-methoxyanilino)-4-oxo-4-phenylbutanoate
CID 41039159
3-(4-bromoanilino)-1-(4-bromophenyl)-3-phenylpropan-1-one
CID 15731336
[2-(4-methoxyphenyl)-2-oxoethyl] (2S)-2-(2-chloroanilino)-4-oxo-4-phenylbutanoate
CID 2178787
[2-(4-methoxyphenyl)-2-oxoethyl] (2R)-2-(2-chloroanilino)-4-oxo-4-phenylbutanoate
CID 2178786

Frequently Asked Questions

What is the IUPAC name of [2-(4-bromophenyl)-2-oxoethyl] (2S)-2-anilino-4-oxo-4-phenylbutanoate?
The IUPAC name of [2-(4-bromophenyl)-2-oxoethyl] (2S)-2-anilino-4-oxo-4-phenylbutanoate (CID 41039145) is [2-(4-bromophenyl)-2-oxoethyl] (2S)-2-anilino-4-oxo-4-phenylbutanoate.
What is the SMILES notation for [2-(4-bromophenyl)-2-oxoethyl] (2S)-2-anilino-4-oxo-4-phenylbutanoate?
The canonical SMILES for [2-(4-bromophenyl)-2-oxoethyl] (2S)-2-anilino-4-oxo-4-phenylbutanoate is O=C(COC(=O)[C@H](CC(=O)c1ccccc1)Nc1ccccc1)c1ccc(Br)cc1.
What is the InChIKey of [2-(4-bromophenyl)-2-oxoethyl] (2S)-2-anilino-4-oxo-4-phenylbutanoate?
The InChIKey is HXMDTWMWGYPKMN-NRFANRHFSA-N. The full InChI is InChI=1S/C24H20BrNO4/c25-19-13-11-18(12-14-19)23(28)16-30-24(29)21(26-20-9-5-2-6-10-20)15-22(27)17-7-3-1-4-8-17/h1-14,21,26H,15-16H2/t21-/m0/s1.
What are the key properties of [2-(4-bromophenyl)-2-oxoethyl] (2S)-2-anilino-4-oxo-4-phenylbutanoate?
[2-(4-bromophenyl)-2-oxoethyl] (2S)-2-anilino-4-oxo-4-phenylbutanoate has a molecular weight of 466.33 g/mol, XLogP of 4.93, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-bromophenyl)-2-oxoethyl] (2S)-2-anilino-4-oxo-4-phenylbutanoate is sourced from PubChem (CID 41039145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).