[(1R)-1-(4-chlorophenyl)-2-oxo-2-phenylethyl] 4-[4-[(1S)-1-(4-chlorophenyl)-2-oxo-2-phenylethoxy]carbonylphenoxy]benzoate

C42H28Cl2O7 — CID 126188262

IUPAC[(1R)-1-(4-chlorophenyl)-2-oxo-2-phenylethyl] 4-[4-[(1S)-1-(4-chlorophenyl)-2-oxo-2-phenylethoxy]carbonylphenoxy]benzoate
SMILESO=C(O[C@H](C(=O)c1ccccc1)c1ccc(Cl)cc1)c1ccc(Oc2ccc(C(=O)O[C@@H](C(=O)c3ccccc3)c3ccc(Cl)cc3)cc2)cc1
InChIInChI=1S/C42H28Cl2O7/c43-33-19-11-29(12-20-33)39(37(45)27-7-3-1-4-8-27)50-41(47)31-15-23-35(24-16-31)49-36-25-17-32(18-26-36)42(48)51-40(30-13-21-34(44)22-14-30)38(46)28-9-5-2-6-10-28/h1-26,39-40H/t39-,40+
InChIKeyHKUCZOFSHWUIHZ-LQDDJWCHSA-N
MW715.59 g/mol
LogP10.35
Rot. Bonds12

About [(1R)-1-(4-chlorophenyl)-2-oxo-2-phenylethyl] 4-[4-[(1S)-1-(4-chlorophenyl)-2-oxo-2-phenylethoxy]carbonylphenoxy]benzoate

[(1R)-1-(4-chlorophenyl)-2-oxo-2-phenylethyl] 4-[4-[(1S)-1-(4-chlorophenyl)-2-oxo-2-phenylethoxy]carbonylphenoxy]benzoate (PubChem CID 126188262) has the molecular formula C42H28Cl2O7 and a molecular weight of 715.59 g/mol. Its IUPAC name is [(1R)-1-(4-chlorophenyl)-2-oxo-2-phenylethyl] 4-[4-[(1S)-1-(4-chlorophenyl)-2-oxo-2-phenylethoxy]carbonylphenoxy]benzoate.

Molecular Properties

Compound Name[(1R)-1-(4-chlorophenyl)-2-oxo-2-phenylethyl] 4-[4-[(1S)-1-(4-chlorophenyl)-2-oxo-2-phenylethoxy]carbonylphenoxy]benzoate
PubChem CID126188262
Molecular FormulaC42H28Cl2O7
Molecular Weight715.59 g/mol
Exact Mass714.12
IUPAC Name[(1R)-1-(4-chlorophenyl)-2-oxo-2-phenylethyl] 4-[4-[(1S)-1-(4-chlorophenyl)-2-oxo-2-phenylethoxy]carbonylphenoxy]benzoate
SMILESO=C(O[C@H](C(=O)c1ccccc1)c1ccc(Cl)cc1)c1ccc(Oc2ccc(C(=O)O[C@@H](C(=O)c3ccccc3)c3ccc(Cl)cc3)cc2)cc1
InChIInChI=1S/C42H28Cl2O7/c43-33-19-11-29(12-20-33)39(37(45)27-7-3-1-4-8-27)50-41(47)31-15-23-35(24-16-31)49-36-25-17-32(18-26-36)42(48)51-40(30-13-21-34(44)22-14-30)38(46)28-9-5-2-6-10-28/h1-26,39-40H/t39-,40+
InChIKeyHKUCZOFSHWUIHZ-LQDDJWCHSA-N
XLogP10.35
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500715.59
LogP ≤ 510.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[(1S)-2-oxo-1,2-diphenylethyl] 4-chlorobenzoate
CID 2360889
[1,2-bis(4-chlorophenyl)-2-oxoethyl] 4-chlorobenzoate
CID 11362139
bis[(1R)-1-(4-chlorophenyl)-2-oxo-2-phenylethyl] benzene-1,3-dicarboxylate
CID 126186651
[(1R)-1-(4-chlorophenyl)-2-oxo-2-phenylethyl] 4-butoxybenzoate
CID 126189583
[(1S)-1-(4-nitrophenyl)-2-oxo-2-phenylethyl] 4-[4-[(1S)-1-(4-nitrophenyl)-2-oxo-2-phenylethoxy]carbonylphenoxy]benzoate
CID 126179213
[1-(4-chlorophenyl)-2-oxo-2-phenylethyl] 4-(5-phenyl-1,3,4-oxadiazol-2-yl)benzoate
CID 11837739
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
[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)-1-(4-chlorophenyl)-2-oxo-2-phenylethyl] 4-[(2-methoxyphenoxy)methyl]benzoate
CID 126188436
(2-oxo-1,2-diphenylethyl) 4-(trifluoromethoxy)benzoate
CID 4159962

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-(4-chlorophenyl)-2-oxo-2-phenylethyl] 4-[4-[(1S)-1-(4-chlorophenyl)-2-oxo-2-phenylethoxy]carbonylphenoxy]benzoate?
The IUPAC name of [(1R)-1-(4-chlorophenyl)-2-oxo-2-phenylethyl] 4-[4-[(1S)-1-(4-chlorophenyl)-2-oxo-2-phenylethoxy]carbonylphenoxy]benzoate (CID 126188262) is [(1R)-1-(4-chlorophenyl)-2-oxo-2-phenylethyl] 4-[4-[(1S)-1-(4-chlorophenyl)-2-oxo-2-phenylethoxy]carbonylphenoxy]benzoate.
What is the SMILES notation for [(1R)-1-(4-chlorophenyl)-2-oxo-2-phenylethyl] 4-[4-[(1S)-1-(4-chlorophenyl)-2-oxo-2-phenylethoxy]carbonylphenoxy]benzoate?
The canonical SMILES for [(1R)-1-(4-chlorophenyl)-2-oxo-2-phenylethyl] 4-[4-[(1S)-1-(4-chlorophenyl)-2-oxo-2-phenylethoxy]carbonylphenoxy]benzoate is O=C(O[C@H](C(=O)c1ccccc1)c1ccc(Cl)cc1)c1ccc(Oc2ccc(C(=O)O[C@@H](C(=O)c3ccccc3)c3ccc(Cl)cc3)cc2)cc1.
What is the InChIKey of [(1R)-1-(4-chlorophenyl)-2-oxo-2-phenylethyl] 4-[4-[(1S)-1-(4-chlorophenyl)-2-oxo-2-phenylethoxy]carbonylphenoxy]benzoate?
The InChIKey is HKUCZOFSHWUIHZ-LQDDJWCHSA-N. The full InChI is InChI=1S/C42H28Cl2O7/c43-33-19-11-29(12-20-33)39(37(45)27-7-3-1-4-8-27)50-41(47)31-15-23-35(24-16-31)49-36-25-17-32(18-26-36)42(48)51-40(30-13-21-34(44)22-14-30)38(46)28-9-5-2-6-10-28/h1-26,39-40H/t39-,40+.
What are the key properties of [(1R)-1-(4-chlorophenyl)-2-oxo-2-phenylethyl] 4-[4-[(1S)-1-(4-chlorophenyl)-2-oxo-2-phenylethoxy]carbonylphenoxy]benzoate?
[(1R)-1-(4-chlorophenyl)-2-oxo-2-phenylethyl] 4-[4-[(1S)-1-(4-chlorophenyl)-2-oxo-2-phenylethoxy]carbonylphenoxy]benzoate has a molecular weight of 715.59 g/mol, XLogP of 10.35, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-(4-chlorophenyl)-2-oxo-2-phenylethyl] 4-[4-[(1S)-1-(4-chlorophenyl)-2-oxo-2-phenylethoxy]carbonylphenoxy]benzoate is sourced from PubChem (CID 126188262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).