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

C24H19BrClNO4 — CID 41039141

IUPAC[2-(4-bromophenyl)-2-oxoethyl] (2S)-2-(4-chloroanilino)-4-oxo-4-phenylbutanoate
SMILESO=C(COC(=O)[C@H](CC(=O)c1ccccc1)Nc1ccc(Cl)cc1)c1ccc(Br)cc1
InChIInChI=1S/C24H19BrClNO4/c25-18-8-6-17(7-9-18)23(29)15-31-24(30)21(27-20-12-10-19(26)11-13-20)14-22(28)16-4-2-1-3-5-16/h1-13,21,27H,14-15H2/t21-/m0/s1
InChIKeyWMOMHAVAHOONLO-NRFANRHFSA-N
MW500.78 g/mol
LogP5.58
Rot. Bonds9

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

[2-(4-bromophenyl)-2-oxoethyl] (2S)-2-(4-chloroanilino)-4-oxo-4-phenylbutanoate (PubChem CID 41039141) has the molecular formula C24H19BrClNO4 and a molecular weight of 500.78 g/mol. Its IUPAC name is [2-(4-bromophenyl)-2-oxoethyl] (2S)-2-(4-chloroanilino)-4-oxo-4-phenylbutanoate.

Molecular Properties

Compound Name[2-(4-bromophenyl)-2-oxoethyl] (2S)-2-(4-chloroanilino)-4-oxo-4-phenylbutanoate
PubChem CID41039141
Molecular FormulaC24H19BrClNO4
Molecular Weight500.78 g/mol
Exact Mass499.02
IUPAC Name[2-(4-bromophenyl)-2-oxoethyl] (2S)-2-(4-chloroanilino)-4-oxo-4-phenylbutanoate
SMILESO=C(COC(=O)[C@H](CC(=O)c1ccccc1)Nc1ccc(Cl)cc1)c1ccc(Br)cc1
InChIInChI=1S/C24H19BrClNO4/c25-18-8-6-17(7-9-18)23(29)15-31-24(30)21(27-20-12-10-19(26)11-13-20)14-22(28)16-4-2-1-3-5-16/h1-13,21,27H,14-15H2/t21-/m0/s1
InChIKeyWMOMHAVAHOONLO-NRFANRHFSA-N
XLogP5.58
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.78
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

[2-(4-bromophenyl)-2-oxoethyl] (2S)-2-anilino-4-oxo-4-phenylbutanoate
CID 41039145
[2-(4-fluorophenyl)-2-oxoethyl] 2-(4-fluoroanilino)-4-oxo-4-phenylbutanoate
CID 3904587
[2-(3-nitrophenyl)-2-oxoethyl] 2-(4-chloroanilino)-4-oxo-4-phenylbutanoate
CID 2933351
[2-(4-methylphenyl)-2-oxoethyl] (2S)-2-(3,4-dimethylanilino)-4-oxo-4-phenylbutanoate
CID 41039140
[(2S)-1-(4-chlorophenyl)-1-oxopropan-2-yl] (2R)-2-(4-fluoroanilino)-4-oxo-4-phenylbutanoate
CID 41039179
phenacyl (2S)-2-[(4-chlorobenzoyl)amino]-3-phenylpropanoate
CID 40796590
[2-(4-methoxyphenyl)-2-oxoethyl] (2R)-2-(2-chloroanilino)-4-oxo-4-phenylbutanoate
CID 2178786
[2-(4-methoxyphenyl)-2-oxoethyl] (2S)-2-(2-chloroanilino)-4-oxo-4-phenylbutanoate
CID 2178787
3-(4-bromoanilino)-1-(4-bromophenyl)-3-phenylpropan-1-one
CID 15731336
[2-(4-chlorophenyl)-2-oxoethyl] 2-[(4-bromobenzoyl)amino]-3-(1H-indol-3-yl)propanoate
CID 3515356
[2-(4-bromophenyl)-2-oxoethyl] (2S)-2-benzamido-4-methylsulfanylbutanoate
CID 40882862
[2-(3-nitrophenyl)-2-oxoethyl] (2S)-2-(4-fluoroanilino)-4-oxo-4-phenylbutanoate
CID 41039155

Frequently Asked Questions

What is the IUPAC name of [2-(4-bromophenyl)-2-oxoethyl] (2S)-2-(4-chloroanilino)-4-oxo-4-phenylbutanoate?
The IUPAC name of [2-(4-bromophenyl)-2-oxoethyl] (2S)-2-(4-chloroanilino)-4-oxo-4-phenylbutanoate (CID 41039141) is [2-(4-bromophenyl)-2-oxoethyl] (2S)-2-(4-chloroanilino)-4-oxo-4-phenylbutanoate.
What is the SMILES notation for [2-(4-bromophenyl)-2-oxoethyl] (2S)-2-(4-chloroanilino)-4-oxo-4-phenylbutanoate?
The canonical SMILES for [2-(4-bromophenyl)-2-oxoethyl] (2S)-2-(4-chloroanilino)-4-oxo-4-phenylbutanoate is O=C(COC(=O)[C@H](CC(=O)c1ccccc1)Nc1ccc(Cl)cc1)c1ccc(Br)cc1.
What is the InChIKey of [2-(4-bromophenyl)-2-oxoethyl] (2S)-2-(4-chloroanilino)-4-oxo-4-phenylbutanoate?
The InChIKey is WMOMHAVAHOONLO-NRFANRHFSA-N. The full InChI is InChI=1S/C24H19BrClNO4/c25-18-8-6-17(7-9-18)23(29)15-31-24(30)21(27-20-12-10-19(26)11-13-20)14-22(28)16-4-2-1-3-5-16/h1-13,21,27H,14-15H2/t21-/m0/s1.
What are the key properties of [2-(4-bromophenyl)-2-oxoethyl] (2S)-2-(4-chloroanilino)-4-oxo-4-phenylbutanoate?
[2-(4-bromophenyl)-2-oxoethyl] (2S)-2-(4-chloroanilino)-4-oxo-4-phenylbutanoate has a molecular weight of 500.78 g/mol, XLogP of 5.58, 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-(4-chloroanilino)-4-oxo-4-phenylbutanoate is sourced from PubChem (CID 41039141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).