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

C16H12BrClO3 — CID 7889661

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

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

[(2S)-1-(4-chlorophenyl)-1-oxopropan-2-yl] 4-bromobenzoate (PubChem CID 7889661) 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] 4-bromobenzoate.

Molecular Properties

Compound Name[(2S)-1-(4-chlorophenyl)-1-oxopropan-2-yl] 4-bromobenzoate
PubChem CID7889661
Molecular FormulaC16H12BrClO3
Molecular Weight367.63 g/mol
Exact Mass365.97
IUPAC Name[(2S)-1-(4-chlorophenyl)-1-oxopropan-2-yl] 4-bromobenzoate
SMILESC[C@H](OC(=O)c1ccc(Br)cc1)C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C16H12BrClO3/c1-10(15(19)11-4-8-14(18)9-5-11)21-16(20)12-2-6-13(17)7-3-12/h2-10H,1H3/t10-/m0/s1
InChIKeyKIFWRXGUESSURJ-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

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

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Related Compounds

[(2S)-1-(4-bromophenyl)-1-oxopropan-2-yl] 6-chloropyridine-3-carboxylate
CID 8017584
[(2S)-1-(4-bromophenyl)-1-oxopropan-2-yl] 2-amino-4-chlorobenzoate
CID 7873317
[(2S)-1-(4-chlorophenyl)-1-oxopropan-2-yl] 1-oxidopyridin-1-ium-4-carboxylate
CID 7833900
[(2S)-1-(4-bromophenyl)-1-oxopropan-2-yl] 5-chloro-2-methoxybenzoate
CID 7235628
[(2S)-1-(4-chlorophenyl)-1-oxopropan-2-yl] 2-bromobenzoate
CID 7476787
[(2S)-1-(4-chlorophenyl)-1-oxopropan-2-yl] 2,3,6-trichlorobenzoate
CID 7170397
[(2S)-1-(4-bromophenyl)-1-oxopropan-2-yl] 3-fluoro-4-methoxybenzoate
CID 7991804
[1-(4-chlorophenyl)-1-oxopropan-2-yl] 2,6-dimethoxybenzoate
CID 16560185
[(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] 4-[(4-chlorobenzoyl)amino]benzoate
CID 1217838
[(2R)-1-(4-chlorophenyl)-1-oxopropan-2-yl] 5-methylfuran-2-carboxylate
CID 42034256
[(2S)-1-(4-chlorophenyl)-1-oxopropan-2-yl] 3-(dimethylamino)benzoate
CID 7260883
[(2S)-1-(4-chlorophenyl)-1-oxopropan-2-yl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 7416990

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(4-chlorophenyl)-1-oxopropan-2-yl] 4-bromobenzoate?
The IUPAC name of [(2S)-1-(4-chlorophenyl)-1-oxopropan-2-yl] 4-bromobenzoate (CID 7889661) is [(2S)-1-(4-chlorophenyl)-1-oxopropan-2-yl] 4-bromobenzoate.
What is the SMILES notation for [(2S)-1-(4-chlorophenyl)-1-oxopropan-2-yl] 4-bromobenzoate?
The canonical SMILES for [(2S)-1-(4-chlorophenyl)-1-oxopropan-2-yl] 4-bromobenzoate is C[C@H](OC(=O)c1ccc(Br)cc1)C(=O)c1ccc(Cl)cc1.
What is the InChIKey of [(2S)-1-(4-chlorophenyl)-1-oxopropan-2-yl] 4-bromobenzoate?
The InChIKey is KIFWRXGUESSURJ-JTQLQIEISA-N. The full InChI is InChI=1S/C16H12BrClO3/c1-10(15(19)11-4-8-14(18)9-5-11)21-16(20)12-2-6-13(17)7-3-12/h2-10H,1H3/t10-/m0/s1.
What are the key properties of [(2S)-1-(4-chlorophenyl)-1-oxopropan-2-yl] 4-bromobenzoate?
[(2S)-1-(4-chlorophenyl)-1-oxopropan-2-yl] 4-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] 4-bromobenzoate is sourced from PubChem (CID 7889661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).