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

C16H12BrClO3 — CID 7476787

IUPAC[(2S)-1-(4-chlorophenyl)-1-oxopropan-2-yl] 2-bromobenzoate
SMILESC[C@H](OC(=O)c1ccccc1Br)C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C16H12BrClO3/c1-10(15(19)11-6-8-12(18)9-7-11)21-16(20)13-4-2-3-5-14(13)17/h2-10H,1H3/t10-/m0/s1
InChIKeyUQFBZHHXUFUUHD-JTQLQIEISA-N
MW367.63 g/mol
LogP4.53
Rot. Bonds4

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

[(2S)-1-(4-chlorophenyl)-1-oxopropan-2-yl] 2-bromobenzoate (PubChem CID 7476787) has the molecular formula C16H12BrClO3 and a molecular weight of 367.63 g/mol. Its IUPAC name is [(2S)-1-(4-chlorophenyl)-1-oxopropan-2-yl] 2-bromobenzoate.

Molecular Properties

Compound Name[(2S)-1-(4-chlorophenyl)-1-oxopropan-2-yl] 2-bromobenzoate
PubChem CID7476787
Molecular FormulaC16H12BrClO3
Molecular Weight367.63 g/mol
Exact Mass365.97
IUPAC Name[(2S)-1-(4-chlorophenyl)-1-oxopropan-2-yl] 2-bromobenzoate
SMILESC[C@H](OC(=O)c1ccccc1Br)C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C16H12BrClO3/c1-10(15(19)11-6-8-12(18)9-7-11)21-16(20)13-4-2-3-5-14(13)17/h2-10H,1H3/t10-/m0/s1
InChIKeyUQFBZHHXUFUUHD-JTQLQIEISA-N
XLogP4.53
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.63
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] 2-bromobenzoate
CID 2623941
[(2S)-1-(4-chlorophenyl)-1-oxopropan-2-yl] 4-bromobenzoate
CID 7889661
[(2S)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 2-bromobenzoate
CID 7866252
[(2S)-1-(4-chlorophenyl)-1-oxopropan-2-yl] 2-(2-cyanophenyl)benzoate
CID 7522177
[(2R)-1-(4-chlorophenyl)-1-oxopropan-2-yl] 2-[2-(dimethylamino)-2-oxoethyl]sulfanylbenzoate
CID 9066836
[1-(4-chlorophenyl)-1-oxopropan-2-yl] 2,6-dimethoxybenzoate
CID 16560185
(1-oxo-1-phenylpropan-2-yl) 2-bromo-5-fluorobenzoate
CID 55404957
[(2S)-1-(4-bromophenyl)-1-oxopropan-2-yl] 2-amino-4-chlorobenzoate
CID 7873317
(1-oxo-1-phenylpropan-2-yl) 5-bromo-2-fluorobenzoate
CID 55338939
[(2S)-1-(4-chlorophenyl)-1-oxopropan-2-yl] anthracene-9-carboxylate
CID 7786517
[(2S)-1-(4-chlorophenyl)-1-oxopropan-2-yl] 2,5-dimethylfuran-3-carboxylate
CID 7419213
[(2S)-1-(4-bromophenyl)-1-oxopropan-2-yl] 5-chloro-2-methoxybenzoate
CID 7235628

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(4-chlorophenyl)-1-oxopropan-2-yl] 2-bromobenzoate?
The IUPAC name of [(2S)-1-(4-chlorophenyl)-1-oxopropan-2-yl] 2-bromobenzoate (CID 7476787) is [(2S)-1-(4-chlorophenyl)-1-oxopropan-2-yl] 2-bromobenzoate.
What is the SMILES notation for [(2S)-1-(4-chlorophenyl)-1-oxopropan-2-yl] 2-bromobenzoate?
The canonical SMILES for [(2S)-1-(4-chlorophenyl)-1-oxopropan-2-yl] 2-bromobenzoate is C[C@H](OC(=O)c1ccccc1Br)C(=O)c1ccc(Cl)cc1.
What is the InChIKey of [(2S)-1-(4-chlorophenyl)-1-oxopropan-2-yl] 2-bromobenzoate?
The InChIKey is UQFBZHHXUFUUHD-JTQLQIEISA-N. The full InChI is InChI=1S/C16H12BrClO3/c1-10(15(19)11-6-8-12(18)9-7-11)21-16(20)13-4-2-3-5-14(13)17/h2-10H,1H3/t10-/m0/s1.
What are the key properties of [(2S)-1-(4-chlorophenyl)-1-oxopropan-2-yl] 2-bromobenzoate?
[(2S)-1-(4-chlorophenyl)-1-oxopropan-2-yl] 2-bromobenzoate has a molecular weight of 367.63 g/mol, XLogP of 4.53, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(4-chlorophenyl)-1-oxopropan-2-yl] 2-bromobenzoate is sourced from PubChem (CID 7476787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).