[(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] 2-bromobenzoate

C17H15BrO3 — CID 2623941

IUPAC[(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] 2-bromobenzoate
SMILESCc1ccc(C(=O)[C@H](C)OC(=O)c2ccccc2Br)cc1
InChIInChI=1S/C17H15BrO3/c1-11-7-9-13(10-8-11)16(19)12(2)21-17(20)14-5-3-4-6-15(14)18/h3-10,12H,1-2H3/t12-/m0/s1
InChIKeyAVKVXFYVGWCDFE-LBPRGKRZSA-N
MW347.21 g/mol
LogP4.19
Rot. Bonds4

About [(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] 2-bromobenzoate

[(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] 2-bromobenzoate (PubChem CID 2623941) has the molecular formula C17H15BrO3 and a molecular weight of 347.21 g/mol. Its IUPAC name is [(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] 2-bromobenzoate.

Molecular Properties

Compound Name[(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] 2-bromobenzoate
PubChem CID2623941
Molecular FormulaC17H15BrO3
Molecular Weight347.21 g/mol
Exact Mass346.02
IUPAC Name[(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] 2-bromobenzoate
SMILESCc1ccc(C(=O)[C@H](C)OC(=O)c2ccccc2Br)cc1
InChIInChI=1S/C17H15BrO3/c1-11-7-9-13(10-8-11)16(19)12(2)21-17(20)14-5-3-4-6-15(14)18/h3-10,12H,1-2H3/t12-/m0/s1
InChIKeyAVKVXFYVGWCDFE-LBPRGKRZSA-N
XLogP4.19
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.21
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze [(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] 2-bromobenzoate 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

[(2S)-1-(4-chlorophenyl)-1-oxopropan-2-yl] 2-bromobenzoate
CID 7476787
[1-(4-methylphenyl)-1-oxopropan-2-yl] 2-iodobenzoate
CID 16521741
[(2R)-1-(4-methylphenyl)-1-oxopropan-2-yl] 2-methylsulfonylbenzoate
CID 7724844
[1-(4-methylanilino)-1-oxopropan-2-yl] 2-bromobenzoate
CID 4613859
[(2S)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 2-bromobenzoate
CID 7866252
[(2R)-1-(4-methylphenyl)-1-oxopropan-2-yl] 2-ethylsulfonylbenzoate
CID 8856873
(1-oxo-1-phenylpropan-2-yl) 2-bromo-5-fluorobenzoate
CID 55404957
[(2R)-1-(4-methylphenyl)-1-oxopropan-2-yl] 4-fluorobenzoate
CID 40728613
[(2R)-1-(4-methylphenyl)-1-oxopropan-2-yl] 2,6-dimethoxybenzoate
CID 2513561
[(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] 4-aminobenzoate
CID 51980309
[(2S)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 2-methoxybenzoate
CID 7811440
[(2R)-1-(3-methylanilino)-1-oxopropan-2-yl] 2-bromobenzoate
CID 7476825

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] 2-bromobenzoate?
The IUPAC name of [(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] 2-bromobenzoate (CID 2623941) is [(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] 2-bromobenzoate.
What is the SMILES notation for [(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] 2-bromobenzoate?
The canonical SMILES for [(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] 2-bromobenzoate is Cc1ccc(C(=O)[C@H](C)OC(=O)c2ccccc2Br)cc1.
What is the InChIKey of [(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] 2-bromobenzoate?
The InChIKey is AVKVXFYVGWCDFE-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H15BrO3/c1-11-7-9-13(10-8-11)16(19)12(2)21-17(20)14-5-3-4-6-15(14)18/h3-10,12H,1-2H3/t12-/m0/s1.
What are the key properties of [(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] 2-bromobenzoate?
[(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] 2-bromobenzoate has a molecular weight of 347.21 g/mol, XLogP of 4.19, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] 2-bromobenzoate is sourced from PubChem (CID 2623941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).