ethyl (2S)-3-bromo-2-(2-chlorophenyl)-3-oxo-2-phenoxypropanoate

C17H14BrClO4 — CID 87534361

IUPACethyl (2S)-3-bromo-2-(2-chlorophenyl)-3-oxo-2-phenoxypropanoate
SMILESCCOC(=O)[C@](Oc1ccccc1)(C(=O)Br)c1ccccc1Cl
InChIInChI=1S/C17H14BrClO4/c1-2-22-16(21)17(15(18)20,13-10-6-7-11-14(13)19)23-12-8-4-3-5-9-12/h3-11H,2H2,1H3/t17-/m1/s1
InChIKeyFNXWYWUOWHCWNH-QGZVFWFLSA-N
MW397.65 g/mol
LogP4.10
Rot. Bonds6

About ethyl (2S)-3-bromo-2-(2-chlorophenyl)-3-oxo-2-phenoxypropanoate

ethyl (2S)-3-bromo-2-(2-chlorophenyl)-3-oxo-2-phenoxypropanoate (PubChem CID 87534361) has the molecular formula C17H14BrClO4 and a molecular weight of 397.65 g/mol. Its IUPAC name is ethyl (2S)-3-bromo-2-(2-chlorophenyl)-3-oxo-2-phenoxypropanoate.

Molecular Properties

Compound Nameethyl (2S)-3-bromo-2-(2-chlorophenyl)-3-oxo-2-phenoxypropanoate
PubChem CID87534361
Molecular FormulaC17H14BrClO4
Molecular Weight397.65 g/mol
Exact Mass395.98
IUPAC Nameethyl (2S)-3-bromo-2-(2-chlorophenyl)-3-oxo-2-phenoxypropanoate
SMILESCCOC(=O)[C@](Oc1ccccc1)(C(=O)Br)c1ccccc1Cl
InChIInChI=1S/C17H14BrClO4/c1-2-22-16(21)17(15(18)20,13-10-6-7-11-14(13)19)23-12-8-4-3-5-9-12/h3-11H,2H2,1H3/t17-/m1/s1
InChIKeyFNXWYWUOWHCWNH-QGZVFWFLSA-N
XLogP4.10
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.65
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-(2-chlorophenyl)-2-(methylamino)propanoate
CID 60788388
2-(2-chlorophenyl)-2-ethoxycarbonyl-4-methylpent-4-enoic acid
CID 103974934
ethyl 2-phenoxy-2,2-diphenylacetate
CID 134961459
ethyl 2-(2-chlorophenyl)-2-(propylamino)propanoate
CID 60796649
2-(2-chlorophenyl)-2-ethoxycarbonylheptanoic acid
CID 103974913
ethyl 2-(2-chlorophenyl)-2-(cyclopropylamino)propanoate
CID 54918219
ethane;ethyl 2-methyl-2-phenoxypropanoate;phenol
CID 159600538
ethyl 2-amino-3-(2-chlorophenyl)-2-methylpropanoate
CID 53441221
ethyl 2-(3-chloro-2-methoxyphenyl)-2,2-difluoroacetate
CID 166132530
ethyl 2-(2-chlorophenyl)-2,3-bis(dibenzylamino)propanoate
CID 141416972
ethyl 3-(2-chlorophenyl)-2,2-dimethyl-3-oxopropanoate
CID 22664966
ethyl N-[2-(2-chlorophenyl)-2-cyanobutyl]carbamate
CID 172745935

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-3-bromo-2-(2-chlorophenyl)-3-oxo-2-phenoxypropanoate?
The IUPAC name of ethyl (2S)-3-bromo-2-(2-chlorophenyl)-3-oxo-2-phenoxypropanoate (CID 87534361) is ethyl (2S)-3-bromo-2-(2-chlorophenyl)-3-oxo-2-phenoxypropanoate.
What is the SMILES notation for ethyl (2S)-3-bromo-2-(2-chlorophenyl)-3-oxo-2-phenoxypropanoate?
The canonical SMILES for ethyl (2S)-3-bromo-2-(2-chlorophenyl)-3-oxo-2-phenoxypropanoate is CCOC(=O)[C@](Oc1ccccc1)(C(=O)Br)c1ccccc1Cl.
What is the InChIKey of ethyl (2S)-3-bromo-2-(2-chlorophenyl)-3-oxo-2-phenoxypropanoate?
The InChIKey is FNXWYWUOWHCWNH-QGZVFWFLSA-N. The full InChI is InChI=1S/C17H14BrClO4/c1-2-22-16(21)17(15(18)20,13-10-6-7-11-14(13)19)23-12-8-4-3-5-9-12/h3-11H,2H2,1H3/t17-/m1/s1.
What are the key properties of ethyl (2S)-3-bromo-2-(2-chlorophenyl)-3-oxo-2-phenoxypropanoate?
ethyl (2S)-3-bromo-2-(2-chlorophenyl)-3-oxo-2-phenoxypropanoate has a molecular weight of 397.65 g/mol, XLogP of 4.10, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-3-bromo-2-(2-chlorophenyl)-3-oxo-2-phenoxypropanoate is sourced from PubChem (CID 87534361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).