ethyl (2R)-2-benzyl-3-(4-bromophenyl)-3-oxopropanoate

C18H17BrO3 — CID 102294332

IUPACethyl (2R)-2-benzyl-3-(4-bromophenyl)-3-oxopropanoate
SMILESCCOC(=O)[C@H](Cc1ccccc1)C(=O)c1ccc(Br)cc1
InChIInChI=1S/C18H17BrO3/c1-2-22-18(21)16(12-13-6-4-3-5-7-13)17(20)14-8-10-15(19)11-9-14/h3-11,16H,2,12H2,1H3/t16-/m1/s1
InChIKeyIZDWZEIVPYEEBB-MRXNPFEDSA-N
MW361.24 g/mol
LogP4.05
Rot. Bonds6

About ethyl (2R)-2-benzyl-3-(4-bromophenyl)-3-oxopropanoate

ethyl (2R)-2-benzyl-3-(4-bromophenyl)-3-oxopropanoate (PubChem CID 102294332) has the molecular formula C18H17BrO3 and a molecular weight of 361.24 g/mol. Its IUPAC name is ethyl (2R)-2-benzyl-3-(4-bromophenyl)-3-oxopropanoate.

Molecular Properties

Compound Nameethyl (2R)-2-benzyl-3-(4-bromophenyl)-3-oxopropanoate
PubChem CID102294332
Molecular FormulaC18H17BrO3
Molecular Weight361.24 g/mol
Exact Mass360.04
IUPAC Nameethyl (2R)-2-benzyl-3-(4-bromophenyl)-3-oxopropanoate
SMILESCCOC(=O)[C@H](Cc1ccccc1)C(=O)c1ccc(Br)cc1
InChIInChI=1S/C18H17BrO3/c1-2-22-18(21)16(12-13-6-4-3-5-7-13)17(20)14-8-10-15(19)11-9-14/h3-11,16H,2,12H2,1H3/t16-/m1/s1
InChIKeyIZDWZEIVPYEEBB-MRXNPFEDSA-N
XLogP4.05
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.24
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Ethyl 3-(4-bromophenyl)-3-oxopropanoate
CID 2757149
Ethyl 2-benzoylbutanoate
CID 319779
Ethyl 2-benzoyloctadecanoate
CID 274320
Ethyl 2-(4-bromophenyl)-2-oxoacetate
CID 10729811
Benzenepropanoic acid, 3-bromo-3-oxo-, ethyl ester
CID 179368
Methyl 4-(4-bromophenyl)-4-oxobutanoate
CID 838865
2-(4-Bromophenyl)-2-oxoethyl 3-phenylpropanoate
CID 4028688
2-[3-(4-Bromophenyl)-3-oxo-1-phenylpropyl]propanedioic acid
CID 45381624
Ethyl 2-acetyl-5-oxo-3,5-diphenylpentanoate
CID 233433
2-(4-Bromophenyl)-2-oxoethyl acetate
CID 343879
3-(3-Bromophenyl)-3-oxo-propionic acid methyl ester
CID 2757151
Methyl 3-(4-bromophenyl)-3-oxopropanoate
CID 2757152

Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-2-benzyl-3-(4-bromophenyl)-3-oxopropanoate?
The IUPAC name of ethyl (2R)-2-benzyl-3-(4-bromophenyl)-3-oxopropanoate (CID 102294332) is ethyl (2R)-2-benzyl-3-(4-bromophenyl)-3-oxopropanoate.
What is the SMILES notation for ethyl (2R)-2-benzyl-3-(4-bromophenyl)-3-oxopropanoate?
The canonical SMILES for ethyl (2R)-2-benzyl-3-(4-bromophenyl)-3-oxopropanoate is CCOC(=O)[C@H](Cc1ccccc1)C(=O)c1ccc(Br)cc1.
What is the InChIKey of ethyl (2R)-2-benzyl-3-(4-bromophenyl)-3-oxopropanoate?
The InChIKey is IZDWZEIVPYEEBB-MRXNPFEDSA-N. The full InChI is InChI=1S/C18H17BrO3/c1-2-22-18(21)16(12-13-6-4-3-5-7-13)17(20)14-8-10-15(19)11-9-14/h3-11,16H,2,12H2,1H3/t16-/m1/s1.
What are the key properties of ethyl (2R)-2-benzyl-3-(4-bromophenyl)-3-oxopropanoate?
ethyl (2R)-2-benzyl-3-(4-bromophenyl)-3-oxopropanoate has a molecular weight of 361.24 g/mol, XLogP of 4.05, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-2-benzyl-3-(4-bromophenyl)-3-oxopropanoate is sourced from PubChem (CID 102294332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).