[1,2-bis(4-chlorophenyl)-2-oxoethyl] 4-chlorobenzoate

C21H13Cl3O3 — CID 11362139

IUPAC[1,2-bis(4-chlorophenyl)-2-oxoethyl] 4-chlorobenzoate
SMILESO=C(OC(C(=O)c1ccc(Cl)cc1)c1ccc(Cl)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C21H13Cl3O3/c22-16-7-1-13(2-8-16)19(25)20(14-3-9-17(23)10-4-14)27-21(26)15-5-11-18(24)12-6-15/h1-12,20H
InChIKeyAWMLHVQGKNIKGX-UHFFFAOYSA-N
MW419.69 g/mol
LogP6.43
Rot. Bonds5

About [1,2-bis(4-chlorophenyl)-2-oxoethyl] 4-chlorobenzoate

[1,2-bis(4-chlorophenyl)-2-oxoethyl] 4-chlorobenzoate (PubChem CID 11362139) has the molecular formula C21H13Cl3O3 and a molecular weight of 419.69 g/mol. Its IUPAC name is [1,2-bis(4-chlorophenyl)-2-oxoethyl] 4-chlorobenzoate.

Molecular Properties

Compound Name[1,2-bis(4-chlorophenyl)-2-oxoethyl] 4-chlorobenzoate
PubChem CID11362139
Molecular FormulaC21H13Cl3O3
Molecular Weight419.69 g/mol
Exact Mass417.99
IUPAC Name[1,2-bis(4-chlorophenyl)-2-oxoethyl] 4-chlorobenzoate
SMILESO=C(OC(C(=O)c1ccc(Cl)cc1)c1ccc(Cl)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C21H13Cl3O3/c22-16-7-1-13(2-8-16)19(25)20(14-3-9-17(23)10-4-14)27-21(26)15-5-11-18(24)12-6-15/h1-12,20H
InChIKeyAWMLHVQGKNIKGX-UHFFFAOYSA-N
XLogP6.43
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.69
LogP ≤ 56.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[(1S)-2-oxo-1,2-diphenylethyl] 4-chlorobenzoate
CID 2360889
[(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
[1,2-bis(4-chlorophenyl)-2-oxoethyl] 2,2-dimethylpropanoate
CID 44551031
[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
[(1S)-1-(4-chlorophenyl)-2-oxo-2-phenylethyl] 4-[(4-methylbenzoyl)amino]benzoate
CID 126177869
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
[(1R)-1-(4-chlorophenyl)-2-oxo-2-phenylethyl] 4-[(2-methoxyphenoxy)methyl]benzoate
CID 126188436
[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
[(1R)-2-(4-chlorophenyl)-2-oxo-1-phenylethyl] 4-[(4-methylbenzoyl)amino]benzoate
CID 126187705

Frequently Asked Questions

What is the IUPAC name of [1,2-bis(4-chlorophenyl)-2-oxoethyl] 4-chlorobenzoate?
The IUPAC name of [1,2-bis(4-chlorophenyl)-2-oxoethyl] 4-chlorobenzoate (CID 11362139) is [1,2-bis(4-chlorophenyl)-2-oxoethyl] 4-chlorobenzoate.
What is the SMILES notation for [1,2-bis(4-chlorophenyl)-2-oxoethyl] 4-chlorobenzoate?
The canonical SMILES for [1,2-bis(4-chlorophenyl)-2-oxoethyl] 4-chlorobenzoate is O=C(OC(C(=O)c1ccc(Cl)cc1)c1ccc(Cl)cc1)c1ccc(Cl)cc1.
What is the InChIKey of [1,2-bis(4-chlorophenyl)-2-oxoethyl] 4-chlorobenzoate?
The InChIKey is AWMLHVQGKNIKGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13Cl3O3/c22-16-7-1-13(2-8-16)19(25)20(14-3-9-17(23)10-4-14)27-21(26)15-5-11-18(24)12-6-15/h1-12,20H.
What are the key properties of [1,2-bis(4-chlorophenyl)-2-oxoethyl] 4-chlorobenzoate?
[1,2-bis(4-chlorophenyl)-2-oxoethyl] 4-chlorobenzoate has a molecular weight of 419.69 g/mol, XLogP of 6.43, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1,2-bis(4-chlorophenyl)-2-oxoethyl] 4-chlorobenzoate is sourced from PubChem (CID 11362139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).