[2-(2-bromophenyl)-2-oxoethyl] (2S)-2-phenylbutanoate

C18H17BrO3 — CID 2359880

IUPAC[2-(2-bromophenyl)-2-oxoethyl] (2S)-2-phenylbutanoate
SMILESCC[C@H](C(=O)OCC(=O)c1ccccc1Br)c1ccccc1
InChIInChI=1S/C18H17BrO3/c1-2-14(13-8-4-3-5-9-13)18(21)22-12-17(20)15-10-6-7-11-16(15)19/h3-11,14H,2,12H2,1H3/t14-/m0/s1
InChIKeySSWCSHZFUKAUFC-AWEZNQCLSA-N
MW361.24 g/mol
LogP4.37
Rot. Bonds6

About [2-(2-bromophenyl)-2-oxoethyl] (2S)-2-phenylbutanoate

[2-(2-bromophenyl)-2-oxoethyl] (2S)-2-phenylbutanoate (PubChem CID 2359880) has the molecular formula C18H17BrO3 and a molecular weight of 361.24 g/mol. Its IUPAC name is [2-(2-bromophenyl)-2-oxoethyl] (2S)-2-phenylbutanoate.

Molecular Properties

Compound Name[2-(2-bromophenyl)-2-oxoethyl] (2S)-2-phenylbutanoate
PubChem CID2359880
Molecular FormulaC18H17BrO3
Molecular Weight361.24 g/mol
Exact Mass360.04
IUPAC Name[2-(2-bromophenyl)-2-oxoethyl] (2S)-2-phenylbutanoate
SMILESCC[C@H](C(=O)OCC(=O)c1ccccc1Br)c1ccccc1
InChIInChI=1S/C18H17BrO3/c1-2-14(13-8-4-3-5-9-13)18(21)22-12-17(20)15-10-6-7-11-16(15)19/h3-11,14H,2,12H2,1H3/t14-/m0/s1
InChIKeySSWCSHZFUKAUFC-AWEZNQCLSA-N
XLogP4.37
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 ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-(2-bromophenyl)-2-oxoethyl] (2S)-2-phenyl-2-phenylsulfanylacetate
CID 2412040
ethyl 2-phenylbutanoate;sulfane
CID 174662373
aminomethyl 2-phenylbutanoate
CID 175260963
1-(2-bromophenyl)-2-ethoxyethanone
CID 43799585
[2-(2,6-dibromo-4-methylanilino)-2-oxoethyl] (2S)-2-phenylbutanoate
CID 2089813
amino 2-phenylbutanoate
CID 21430295
[2-(2-acetylanilino)-2-oxoethyl] 2-phenylbutanoate
CID 3676896
[2-[[(1R)-1-(4-bromophenyl)ethyl]amino]-2-oxoethyl] (2S)-2-phenylbutanoate
CID 8753833
[2-[2-(4-bromobenzoyl)hydrazinyl]-2-oxoethyl] 2-phenylbutanoate
CID 18207921
3-amino-1-(2-bromophenyl)pentan-1-one
CID 81462482
2-methylbutyl 2-phenylbutanoate
CID 129279414
[2-(3-bromoanilino)-2-oxoethyl] (2S)-2-phenylbutanoate
CID 2336027

Frequently Asked Questions

What is the IUPAC name of [2-(2-bromophenyl)-2-oxoethyl] (2S)-2-phenylbutanoate?
The IUPAC name of [2-(2-bromophenyl)-2-oxoethyl] (2S)-2-phenylbutanoate (CID 2359880) is [2-(2-bromophenyl)-2-oxoethyl] (2S)-2-phenylbutanoate.
What is the SMILES notation for [2-(2-bromophenyl)-2-oxoethyl] (2S)-2-phenylbutanoate?
The canonical SMILES for [2-(2-bromophenyl)-2-oxoethyl] (2S)-2-phenylbutanoate is CC[C@H](C(=O)OCC(=O)c1ccccc1Br)c1ccccc1.
What is the InChIKey of [2-(2-bromophenyl)-2-oxoethyl] (2S)-2-phenylbutanoate?
The InChIKey is SSWCSHZFUKAUFC-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H17BrO3/c1-2-14(13-8-4-3-5-9-13)18(21)22-12-17(20)15-10-6-7-11-16(15)19/h3-11,14H,2,12H2,1H3/t14-/m0/s1.
What are the key properties of [2-(2-bromophenyl)-2-oxoethyl] (2S)-2-phenylbutanoate?
[2-(2-bromophenyl)-2-oxoethyl] (2S)-2-phenylbutanoate has a molecular weight of 361.24 g/mol, XLogP of 4.37, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-bromophenyl)-2-oxoethyl] (2S)-2-phenylbutanoate is sourced from PubChem (CID 2359880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).