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

C42H28N2O11 — CID 126179213

IUPAC[(1S)-1-(4-nitrophenyl)-2-oxo-2-phenylethyl] 4-[4-[(1S)-1-(4-nitrophenyl)-2-oxo-2-phenylethoxy]carbonylphenoxy]benzoate
SMILESO=C(O[C@H](C(=O)c1ccccc1)c1ccc([N+](=O)[O-])cc1)c1ccc(Oc2ccc(C(=O)O[C@H](C(=O)c3ccccc3)c3ccc([N+](=O)[O-])cc3)cc2)cc1
InChIInChI=1S/C42H28N2O11/c45-37(27-7-3-1-4-8-27)39(29-11-19-33(20-12-29)43(49)50)54-41(47)31-15-23-35(24-16-31)53-36-25-17-32(18-26-36)42(48)55-40(38(46)28-9-5-2-6-10-28)30-13-21-34(22-14-30)44(51)52/h1-26,39-40H/t39-,40-/m0/s1
InChIKeyJLIQKXFFTSNHKA-ZAQUEYBZSA-N
MW736.69 g/mol
LogP8.86
Rot. Bonds14

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

[(1S)-1-(4-nitrophenyl)-2-oxo-2-phenylethyl] 4-[4-[(1S)-1-(4-nitrophenyl)-2-oxo-2-phenylethoxy]carbonylphenoxy]benzoate (PubChem CID 126179213) has the molecular formula C42H28N2O11 and a molecular weight of 736.69 g/mol. Its IUPAC name is [(1S)-1-(4-nitrophenyl)-2-oxo-2-phenylethyl] 4-[4-[(1S)-1-(4-nitrophenyl)-2-oxo-2-phenylethoxy]carbonylphenoxy]benzoate.

Molecular Properties

Compound Name[(1S)-1-(4-nitrophenyl)-2-oxo-2-phenylethyl] 4-[4-[(1S)-1-(4-nitrophenyl)-2-oxo-2-phenylethoxy]carbonylphenoxy]benzoate
PubChem CID126179213
Molecular FormulaC42H28N2O11
Molecular Weight736.69 g/mol
Exact Mass736.17
IUPAC Name[(1S)-1-(4-nitrophenyl)-2-oxo-2-phenylethyl] 4-[4-[(1S)-1-(4-nitrophenyl)-2-oxo-2-phenylethoxy]carbonylphenoxy]benzoate
SMILESO=C(O[C@H](C(=O)c1ccccc1)c1ccc([N+](=O)[O-])cc1)c1ccc(Oc2ccc(C(=O)O[C@H](C(=O)c3ccccc3)c3ccc([N+](=O)[O-])cc3)cc2)cc1
InChIInChI=1S/C42H28N2O11/c45-37(27-7-3-1-4-8-27)39(29-11-19-33(20-12-29)43(49)50)54-41(47)31-15-23-35(24-16-31)53-36-25-17-32(18-26-36)42(48)55-40(38(46)28-9-5-2-6-10-28)30-13-21-34(22-14-30)44(51)52/h1-26,39-40H/t39-,40-/m0/s1
InChIKeyJLIQKXFFTSNHKA-ZAQUEYBZSA-N
XLogP8.86
TPSA182.25 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500736.69
LogP ≤ 58.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[(1S)-1-(4-nitrophenyl)-2-oxo-2-phenylethyl] 4-butoxybenzoate
CID 126190529
[(1R)-1-(4-nitrophenyl)-2-oxo-2-phenylethyl] 4-[1,1,1,3,3,3-hexafluoro-2-[4-[(1S)-1-(4-nitrophenyl)-2-oxo-2-phenylethoxy]carbonylphenyl]propan-2-yl]benzoate
CID 126183415
[(1R)-1-(4-nitrophenyl)-2-oxo-2-phenylethyl] 4-[(4-methylphenoxy)methyl]benzoate
CID 126182165
[(1R)-1-(4-chlorophenyl)-2-oxo-2-phenylethyl] 4-[4-[(1S)-1-(4-chlorophenyl)-2-oxo-2-phenylethoxy]carbonylphenoxy]benzoate
CID 126188262
[1-(4-nitrophenyl)-2-oxo-2-phenylethyl] acetate
CID 2754201
[(1R)-1-(4-nitrophenyl)-2-oxo-2-phenylethyl] 4-bromo-3-nitrobenzoate
CID 126188399
(2R)-2-(4-nitrophenoxy)-1,2-diphenylethanone
CID 7816651
[(1R)-1-(4-nitrophenyl)-2-oxo-2-phenylethyl] 4-(propanoylamino)benzoate
CID 126185035
[(1S)-1-(4-nitrophenyl)-2-oxo-2-phenylethyl] 3-bromo-4-methylbenzoate
CID 126182621
[(1S)-1-(4-nitrophenyl)-2-oxo-2-phenylethyl] 2-acetyloxybenzoate
CID 41313422
[(1S)-1-(4-nitrophenyl)-2-oxo-2-phenylethyl] 4-[[2-(2-methylphenoxy)acetyl]amino]benzoate
CID 126185892
(2-oxo-1,2-diphenylethyl) 2-chloro-4-nitrobenzoate
CID 2936140

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-(4-nitrophenyl)-2-oxo-2-phenylethyl] 4-[4-[(1S)-1-(4-nitrophenyl)-2-oxo-2-phenylethoxy]carbonylphenoxy]benzoate?
The IUPAC name of [(1S)-1-(4-nitrophenyl)-2-oxo-2-phenylethyl] 4-[4-[(1S)-1-(4-nitrophenyl)-2-oxo-2-phenylethoxy]carbonylphenoxy]benzoate (CID 126179213) is [(1S)-1-(4-nitrophenyl)-2-oxo-2-phenylethyl] 4-[4-[(1S)-1-(4-nitrophenyl)-2-oxo-2-phenylethoxy]carbonylphenoxy]benzoate.
What is the SMILES notation for [(1S)-1-(4-nitrophenyl)-2-oxo-2-phenylethyl] 4-[4-[(1S)-1-(4-nitrophenyl)-2-oxo-2-phenylethoxy]carbonylphenoxy]benzoate?
The canonical SMILES for [(1S)-1-(4-nitrophenyl)-2-oxo-2-phenylethyl] 4-[4-[(1S)-1-(4-nitrophenyl)-2-oxo-2-phenylethoxy]carbonylphenoxy]benzoate is O=C(O[C@H](C(=O)c1ccccc1)c1ccc([N+](=O)[O-])cc1)c1ccc(Oc2ccc(C(=O)O[C@H](C(=O)c3ccccc3)c3ccc([N+](=O)[O-])cc3)cc2)cc1.
What is the InChIKey of [(1S)-1-(4-nitrophenyl)-2-oxo-2-phenylethyl] 4-[4-[(1S)-1-(4-nitrophenyl)-2-oxo-2-phenylethoxy]carbonylphenoxy]benzoate?
The InChIKey is JLIQKXFFTSNHKA-ZAQUEYBZSA-N. The full InChI is InChI=1S/C42H28N2O11/c45-37(27-7-3-1-4-8-27)39(29-11-19-33(20-12-29)43(49)50)54-41(47)31-15-23-35(24-16-31)53-36-25-17-32(18-26-36)42(48)55-40(38(46)28-9-5-2-6-10-28)30-13-21-34(22-14-30)44(51)52/h1-26,39-40H/t39-,40-/m0/s1.
What are the key properties of [(1S)-1-(4-nitrophenyl)-2-oxo-2-phenylethyl] 4-[4-[(1S)-1-(4-nitrophenyl)-2-oxo-2-phenylethoxy]carbonylphenoxy]benzoate?
[(1S)-1-(4-nitrophenyl)-2-oxo-2-phenylethyl] 4-[4-[(1S)-1-(4-nitrophenyl)-2-oxo-2-phenylethoxy]carbonylphenoxy]benzoate has a molecular weight of 736.69 g/mol, XLogP of 8.86, 14 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-(4-nitrophenyl)-2-oxo-2-phenylethyl] 4-[4-[(1S)-1-(4-nitrophenyl)-2-oxo-2-phenylethoxy]carbonylphenoxy]benzoate is sourced from PubChem (CID 126179213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).