[(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 5-bromo-2-chlorobenzoate

C17H14BrClO4 — CID 7950575

IUPAC[(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 5-bromo-2-chlorobenzoate
SMILESCOc1ccc(C(=O)[C@H](C)OC(=O)c2cc(Br)ccc2Cl)cc1
InChIInChI=1S/C17H14BrClO4/c1-10(16(20)11-3-6-13(22-2)7-4-11)23-17(21)14-9-12(18)5-8-15(14)19/h3-10H,1-2H3/t10-/m0/s1
InChIKeyQPKDVFAAUPDUIV-JTQLQIEISA-N
MW397.65 g/mol
LogP4.54
Rot. Bonds5

About [(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 5-bromo-2-chlorobenzoate

[(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 5-bromo-2-chlorobenzoate (PubChem CID 7950575) has the molecular formula C17H14BrClO4 and a molecular weight of 397.65 g/mol. Its IUPAC name is [(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 5-bromo-2-chlorobenzoate.

Molecular Properties

Compound Name[(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 5-bromo-2-chlorobenzoate
PubChem CID7950575
Molecular FormulaC17H14BrClO4
Molecular Weight397.65 g/mol
Exact Mass395.98
IUPAC Name[(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 5-bromo-2-chlorobenzoate
SMILESCOc1ccc(C(=O)[C@H](C)OC(=O)c2cc(Br)ccc2Cl)cc1
InChIInChI=1S/C17H14BrClO4/c1-10(16(20)11-3-6-13(22-2)7-4-11)23-17(21)14-9-12(18)5-8-15(14)19/h3-10H,1-2H3/t10-/m0/s1
InChIKeyQPKDVFAAUPDUIV-JTQLQIEISA-N
XLogP4.54
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.65
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[(2R)-1-(4-bromophenyl)-1-oxopropan-2-yl] 2,5-dimethoxybenzoate
CID 7561181
[1-(3,5-dimethoxyanilino)-1-oxopropan-2-yl] 5-bromo-2-chlorobenzoate
CID 16524618
[(2R)-1-(4-bromophenyl)-1-oxopropan-2-yl] 2-fluoro-4-methoxybenzoate
CID 7887906
[(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 5-chloro-2-fluorobenzoate
CID 8620507
[(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 3,5-dichlorobenzoate
CID 7724269
[(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 2-bromo-4-fluorobenzoate
CID 8837494
[(2S)-1-(4-bromophenyl)-1-oxopropan-2-yl] 5-chloro-2-methoxybenzoate
CID 7235628
[(2R)-1-(4-chlorophenyl)-1-oxopropan-2-yl] 2-hydroxy-5-methoxybenzoate
CID 7429908
[(2R)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 2-hydroxybenzoate
CID 7484933
[(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 6-bromo-8-methoxy-2-oxochromene-3-carboxylate
CID 40840413
[(2R)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 2,5-dimethylthiophene-3-carboxylate
CID 7648607
[(2R)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 2,3,4-trimethoxybenzoate
CID 7758501

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 5-bromo-2-chlorobenzoate?
The IUPAC name of [(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 5-bromo-2-chlorobenzoate (CID 7950575) is [(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 5-bromo-2-chlorobenzoate.
What is the SMILES notation for [(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 5-bromo-2-chlorobenzoate?
The canonical SMILES for [(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 5-bromo-2-chlorobenzoate is COc1ccc(C(=O)[C@H](C)OC(=O)c2cc(Br)ccc2Cl)cc1.
What is the InChIKey of [(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 5-bromo-2-chlorobenzoate?
The InChIKey is QPKDVFAAUPDUIV-JTQLQIEISA-N. The full InChI is InChI=1S/C17H14BrClO4/c1-10(16(20)11-3-6-13(22-2)7-4-11)23-17(21)14-9-12(18)5-8-15(14)19/h3-10H,1-2H3/t10-/m0/s1.
What are the key properties of [(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 5-bromo-2-chlorobenzoate?
[(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 5-bromo-2-chlorobenzoate has a molecular weight of 397.65 g/mol, XLogP of 4.54, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 5-bromo-2-chlorobenzoate is sourced from PubChem (CID 7950575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).