[(1S)-1-(4-chlorophenyl)-2-oxo-2-phenylethyl] 5-bromo-2-hydroxybenzoate

C21H14BrClO4 — CID 27138525

IUPAC[(1S)-1-(4-chlorophenyl)-2-oxo-2-phenylethyl] 5-bromo-2-hydroxybenzoate
SMILESO=C(O[C@H](C(=O)c1ccccc1)c1ccc(Cl)cc1)c1cc(Br)ccc1O
InChIInChI=1S/C21H14BrClO4/c22-15-8-11-18(24)17(12-15)21(26)27-20(14-6-9-16(23)10-7-14)19(25)13-4-2-1-3-5-13/h1-12,20,24H/t20-/m0/s1
InChIKeyGVNISHHSSGFNKF-FQEVSTJZSA-N
MW445.70 g/mol
LogP5.59
Rot. Bonds5

About [(1S)-1-(4-chlorophenyl)-2-oxo-2-phenylethyl] 5-bromo-2-hydroxybenzoate

[(1S)-1-(4-chlorophenyl)-2-oxo-2-phenylethyl] 5-bromo-2-hydroxybenzoate (PubChem CID 27138525) has the molecular formula C21H14BrClO4 and a molecular weight of 445.70 g/mol. Its IUPAC name is [(1S)-1-(4-chlorophenyl)-2-oxo-2-phenylethyl] 5-bromo-2-hydroxybenzoate.

Molecular Properties

Compound Name[(1S)-1-(4-chlorophenyl)-2-oxo-2-phenylethyl] 5-bromo-2-hydroxybenzoate
PubChem CID27138525
Molecular FormulaC21H14BrClO4
Molecular Weight445.70 g/mol
Exact Mass443.98
IUPAC Name[(1S)-1-(4-chlorophenyl)-2-oxo-2-phenylethyl] 5-bromo-2-hydroxybenzoate
SMILESO=C(O[C@H](C(=O)c1ccccc1)c1ccc(Cl)cc1)c1cc(Br)ccc1O
InChIInChI=1S/C21H14BrClO4/c22-15-8-11-18(24)17(12-15)21(26)27-20(14-6-9-16(23)10-7-14)19(25)13-4-2-1-3-5-13/h1-12,20,24H/t20-/m0/s1
InChIKeyGVNISHHSSGFNKF-FQEVSTJZSA-N
XLogP5.59
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.70
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(1R)-1-(4-chlorophenyl)-2-oxo-2-phenylethyl] 5-chloro-2-hydroxybenzoate
CID 26478361
(2-oxo-1,2-diphenylethyl) 2,5-dibromobenzoate
CID 4126721
bis[(1R)-1-(4-chlorophenyl)-2-oxo-2-phenylethyl] benzene-1,3-dicarboxylate
CID 126186651
[(1S)-2-oxo-1,2-diphenylethyl] 4-chlorobenzoate
CID 2360889
[1-(4-chlorophenyl)-2-oxo-2-phenylethyl] 2-methoxybenzoate
CID 3276868
[1-(4-chlorophenyl)-2-oxo-2-phenylethyl] 2-oxochromene-3-carboxylate
CID 3766105
[(1R)-1-(4-chlorophenyl)-2-oxo-2-phenylethyl] 4-[4-[(1S)-1-(4-chlorophenyl)-2-oxo-2-phenylethoxy]carbonylphenoxy]benzoate
CID 126188262
2-O-[(1S)-1-(4-chlorophenyl)-2-oxo-2-phenylethyl] 6-O-[(1R)-1-(4-chlorophenyl)-2-oxo-2-phenylethyl] pyridine-2,6-dicarboxylate
CID 99661934
[1,2-bis(4-chlorophenyl)-2-oxoethyl] 4-chlorobenzoate
CID 11362139
[(1S)-1-(4-chlorophenyl)-2-oxo-2-phenylethyl] 2-acetamidobenzoate
CID 6552599
[(1R)-1-(4-chlorophenyl)-2-oxo-2-phenylethyl] 2-benzamidobenzoate
CID 126184796
(2-oxo-1,2-diphenylethyl) 3,4-dihydroxybenzoate
CID 23738197

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-(4-chlorophenyl)-2-oxo-2-phenylethyl] 5-bromo-2-hydroxybenzoate?
The IUPAC name of [(1S)-1-(4-chlorophenyl)-2-oxo-2-phenylethyl] 5-bromo-2-hydroxybenzoate (CID 27138525) is [(1S)-1-(4-chlorophenyl)-2-oxo-2-phenylethyl] 5-bromo-2-hydroxybenzoate.
What is the SMILES notation for [(1S)-1-(4-chlorophenyl)-2-oxo-2-phenylethyl] 5-bromo-2-hydroxybenzoate?
The canonical SMILES for [(1S)-1-(4-chlorophenyl)-2-oxo-2-phenylethyl] 5-bromo-2-hydroxybenzoate is O=C(O[C@H](C(=O)c1ccccc1)c1ccc(Cl)cc1)c1cc(Br)ccc1O.
What is the InChIKey of [(1S)-1-(4-chlorophenyl)-2-oxo-2-phenylethyl] 5-bromo-2-hydroxybenzoate?
The InChIKey is GVNISHHSSGFNKF-FQEVSTJZSA-N. The full InChI is InChI=1S/C21H14BrClO4/c22-15-8-11-18(24)17(12-15)21(26)27-20(14-6-9-16(23)10-7-14)19(25)13-4-2-1-3-5-13/h1-12,20,24H/t20-/m0/s1.
What are the key properties of [(1S)-1-(4-chlorophenyl)-2-oxo-2-phenylethyl] 5-bromo-2-hydroxybenzoate?
[(1S)-1-(4-chlorophenyl)-2-oxo-2-phenylethyl] 5-bromo-2-hydroxybenzoate has a molecular weight of 445.70 g/mol, XLogP of 5.59, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-(4-chlorophenyl)-2-oxo-2-phenylethyl] 5-bromo-2-hydroxybenzoate is sourced from PubChem (CID 27138525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).