[(1S)-2-oxo-1,2-diphenylethyl] 4-chlorobenzoate

C21H15ClO3 — CID 2360889

IUPAC[(1S)-2-oxo-1,2-diphenylethyl] 4-chlorobenzoate
SMILESO=C(O[C@H](C(=O)c1ccccc1)c1ccccc1)c1ccc(Cl)cc1
InChIInChI=1S/C21H15ClO3/c22-18-13-11-17(12-14-18)21(24)25-20(16-9-5-2-6-10-16)19(23)15-7-3-1-4-8-15/h1-14,20H/t20-/m0/s1
InChIKeyYTEZSLKJBXSBOP-FQEVSTJZSA-N
MW350.80 g/mol
LogP5.12
Rot. Bonds5

About [(1S)-2-oxo-1,2-diphenylethyl] 4-chlorobenzoate

[(1S)-2-oxo-1,2-diphenylethyl] 4-chlorobenzoate (PubChem CID 2360889) has the molecular formula C21H15ClO3 and a molecular weight of 350.80 g/mol. Its IUPAC name is [(1S)-2-oxo-1,2-diphenylethyl] 4-chlorobenzoate.

Molecular Properties

Compound Name[(1S)-2-oxo-1,2-diphenylethyl] 4-chlorobenzoate
PubChem CID2360889
Molecular FormulaC21H15ClO3
Molecular Weight350.80 g/mol
Exact Mass350.07
IUPAC Name[(1S)-2-oxo-1,2-diphenylethyl] 4-chlorobenzoate
SMILESO=C(O[C@H](C(=O)c1ccccc1)c1ccccc1)c1ccc(Cl)cc1
InChIInChI=1S/C21H15ClO3/c22-18-13-11-17(12-14-18)21(24)25-20(16-9-5-2-6-10-16)19(23)15-7-3-1-4-8-15/h1-14,20H/t20-/m0/s1
InChIKeyYTEZSLKJBXSBOP-FQEVSTJZSA-N
XLogP5.12
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.80
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[1,2-bis(4-chlorophenyl)-2-oxoethyl] 4-chlorobenzoate
CID 11362139
[(1R)-1-(4-chlorophenyl)-2-oxo-2-phenylethyl] 4-[4-[(1S)-1-(4-chlorophenyl)-2-oxo-2-phenylethoxy]carbonylphenoxy]benzoate
CID 126188262
bis[(1R)-1-(4-chlorophenyl)-2-oxo-2-phenylethyl] benzene-1,3-dicarboxylate
CID 126186651
[(1S)-1-(3-chlorophenyl)-2-oxo-2-phenylethyl] benzoate
CID 132540788
[1-(4-chlorophenyl)-2-oxo-2-phenylethyl] 4-(5-phenyl-1,3,4-oxadiazol-2-yl)benzoate
CID 11837739
[(1R)-1-(4-chlorophenyl)-2-oxo-2-phenylethyl] 4-butoxybenzoate
CID 126189583
[(1R)-2-(4-chlorophenyl)-2-oxo-1-phenylethyl] 4-[(4-methylbenzoyl)amino]benzoate
CID 126187705
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
[(1S)-1-(4-chlorophenyl)-2-oxo-2-phenylethyl] 4-[(4-methylbenzoyl)amino]benzoate
CID 126177869
[(1S)-2-oxo-1,2-diphenylethyl] 4-(dimethylamino)benzoate
CID 1296728
[1-(4-chlorophenyl)-2-oxo-2-phenylethyl] 2-methoxybenzoate
CID 3276868
[(1R)-1-(4-chlorophenyl)-2-oxo-2-phenylethyl] 5-chloro-2-hydroxybenzoate
CID 26478361

Frequently Asked Questions

What is the IUPAC name of [(1S)-2-oxo-1,2-diphenylethyl] 4-chlorobenzoate?
The IUPAC name of [(1S)-2-oxo-1,2-diphenylethyl] 4-chlorobenzoate (CID 2360889) is [(1S)-2-oxo-1,2-diphenylethyl] 4-chlorobenzoate.
What is the SMILES notation for [(1S)-2-oxo-1,2-diphenylethyl] 4-chlorobenzoate?
The canonical SMILES for [(1S)-2-oxo-1,2-diphenylethyl] 4-chlorobenzoate is O=C(O[C@H](C(=O)c1ccccc1)c1ccccc1)c1ccc(Cl)cc1.
What is the InChIKey of [(1S)-2-oxo-1,2-diphenylethyl] 4-chlorobenzoate?
The InChIKey is YTEZSLKJBXSBOP-FQEVSTJZSA-N. The full InChI is InChI=1S/C21H15ClO3/c22-18-13-11-17(12-14-18)21(24)25-20(16-9-5-2-6-10-16)19(23)15-7-3-1-4-8-15/h1-14,20H/t20-/m0/s1.
What are the key properties of [(1S)-2-oxo-1,2-diphenylethyl] 4-chlorobenzoate?
[(1S)-2-oxo-1,2-diphenylethyl] 4-chlorobenzoate has a molecular weight of 350.80 g/mol, XLogP of 5.12, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-2-oxo-1,2-diphenylethyl] 4-chlorobenzoate is sourced from PubChem (CID 2360889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).