bis[(1R)-1-(4-chlorophenyl)-2-oxo-2-phenylethyl] benzene-1,3-dicarboxylate

C36H24Cl2O6 — CID 126186651

IUPACbis[(1R)-1-(4-chlorophenyl)-2-oxo-2-phenylethyl] benzene-1,3-dicarboxylate
SMILESO=C(O[C@@H](C(=O)c1ccccc1)c1ccc(Cl)cc1)c1cccc(C(=O)O[C@@H](C(=O)c2ccccc2)c2ccc(Cl)cc2)c1
InChIInChI=1S/C36H24Cl2O6/c37-29-18-14-25(15-19-29)33(31(39)23-8-3-1-4-9-23)43-35(41)27-12-7-13-28(22-27)36(42)44-34(26-16-20-30(38)21-17-26)32(40)24-10-5-2-6-11-24/h1-22,33-34H/t33-,34-/m1/s1
InChIKeyRVUZRPQJCHHCLY-KKLWWLSJSA-N
MW623.49 g/mol
LogP8.56
Rot. Bonds10

About bis[(1R)-1-(4-chlorophenyl)-2-oxo-2-phenylethyl] benzene-1,3-dicarboxylate

bis[(1R)-1-(4-chlorophenyl)-2-oxo-2-phenylethyl] benzene-1,3-dicarboxylate (PubChem CID 126186651) has the molecular formula C36H24Cl2O6 and a molecular weight of 623.49 g/mol. Its IUPAC name is bis[(1R)-1-(4-chlorophenyl)-2-oxo-2-phenylethyl] benzene-1,3-dicarboxylate.

Molecular Properties

Compound Namebis[(1R)-1-(4-chlorophenyl)-2-oxo-2-phenylethyl] benzene-1,3-dicarboxylate
PubChem CID126186651
Molecular FormulaC36H24Cl2O6
Molecular Weight623.49 g/mol
Exact Mass622.09
IUPAC Namebis[(1R)-1-(4-chlorophenyl)-2-oxo-2-phenylethyl] benzene-1,3-dicarboxylate
SMILESO=C(O[C@@H](C(=O)c1ccccc1)c1ccc(Cl)cc1)c1cccc(C(=O)O[C@@H](C(=O)c2ccccc2)c2ccc(Cl)cc2)c1
InChIInChI=1S/C36H24Cl2O6/c37-29-18-14-25(15-19-29)33(31(39)23-8-3-1-4-9-23)43-35(41)27-12-7-13-28(22-27)36(42)44-34(26-16-20-30(38)21-17-26)32(40)24-10-5-2-6-11-24/h1-22,33-34H/t33-,34-/m1/s1
InChIKeyRVUZRPQJCHHCLY-KKLWWLSJSA-N
XLogP8.56
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.49
LogP ≤ 58.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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
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
[(1R)-1-(4-chlorophenyl)-2-oxo-2-phenylethyl] 5-chloro-2-hydroxybenzoate
CID 26478361
[(1S)-1-(3-chlorophenyl)-2-oxo-2-phenylethyl] benzoate
CID 132540788
[(1S)-1-(4-chlorophenyl)-2-oxo-2-phenylethyl] 3-acetamido-4-methylbenzoate
CID 126186799
[1-(4-chlorophenyl)-2-oxo-2-phenylethyl] 2-methoxybenzoate
CID 3276868
[(1S)-1-(4-chlorophenyl)-2-oxo-2-phenylethyl] 5-bromo-2-hydroxybenzoate
CID 27138525
[(1R)-1-(4-chlorophenyl)-2-oxo-2-phenylethyl] 2-(2,6-dimethylphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 126182693
[(1S)-1-(4-chlorophenyl)-2-oxo-2-phenylethyl] 2-acetamidobenzoate
CID 6552599
[(1R)-1-(4-chlorophenyl)-2-oxo-2-phenylethyl] 2-benzamidobenzoate
CID 126184796

Frequently Asked Questions

What is the IUPAC name of bis[(1R)-1-(4-chlorophenyl)-2-oxo-2-phenylethyl] benzene-1,3-dicarboxylate?
The IUPAC name of bis[(1R)-1-(4-chlorophenyl)-2-oxo-2-phenylethyl] benzene-1,3-dicarboxylate (CID 126186651) is bis[(1R)-1-(4-chlorophenyl)-2-oxo-2-phenylethyl] benzene-1,3-dicarboxylate.
What is the SMILES notation for bis[(1R)-1-(4-chlorophenyl)-2-oxo-2-phenylethyl] benzene-1,3-dicarboxylate?
The canonical SMILES for bis[(1R)-1-(4-chlorophenyl)-2-oxo-2-phenylethyl] benzene-1,3-dicarboxylate is O=C(O[C@@H](C(=O)c1ccccc1)c1ccc(Cl)cc1)c1cccc(C(=O)O[C@@H](C(=O)c2ccccc2)c2ccc(Cl)cc2)c1.
What is the InChIKey of bis[(1R)-1-(4-chlorophenyl)-2-oxo-2-phenylethyl] benzene-1,3-dicarboxylate?
The InChIKey is RVUZRPQJCHHCLY-KKLWWLSJSA-N. The full InChI is InChI=1S/C36H24Cl2O6/c37-29-18-14-25(15-19-29)33(31(39)23-8-3-1-4-9-23)43-35(41)27-12-7-13-28(22-27)36(42)44-34(26-16-20-30(38)21-17-26)32(40)24-10-5-2-6-11-24/h1-22,33-34H/t33-,34-/m1/s1.
What are the key properties of bis[(1R)-1-(4-chlorophenyl)-2-oxo-2-phenylethyl] benzene-1,3-dicarboxylate?
bis[(1R)-1-(4-chlorophenyl)-2-oxo-2-phenylethyl] benzene-1,3-dicarboxylate has a molecular weight of 623.49 g/mol, XLogP of 8.56, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis[(1R)-1-(4-chlorophenyl)-2-oxo-2-phenylethyl] benzene-1,3-dicarboxylate is sourced from PubChem (CID 126186651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).