[(1S)-1-(4-chlorophenyl)-2-oxo-2-phenylethyl] 2-chloro-3,5-dinitrobenzoate

C21H12Cl2N2O7 — CID 126187785

IUPAC[(1S)-1-(4-chlorophenyl)-2-oxo-2-phenylethyl] 2-chloro-3,5-dinitrobenzoate
SMILESO=C(O[C@H](C(=O)c1ccccc1)c1ccc(Cl)cc1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1Cl
InChIInChI=1S/C21H12Cl2N2O7/c22-14-8-6-13(7-9-14)20(19(26)12-4-2-1-3-5-12)32-21(27)16-10-15(24(28)29)11-17(18(16)23)25(30)31/h1-11,20H/t20-/m0/s1
InChIKeyCLAUHTSOUHBMOK-FQEVSTJZSA-N
MW475.24 g/mol
LogP5.59
Rot. Bonds7

About [(1S)-1-(4-chlorophenyl)-2-oxo-2-phenylethyl] 2-chloro-3,5-dinitrobenzoate

[(1S)-1-(4-chlorophenyl)-2-oxo-2-phenylethyl] 2-chloro-3,5-dinitrobenzoate (PubChem CID 126187785) has the molecular formula C21H12Cl2N2O7 and a molecular weight of 475.24 g/mol. Its IUPAC name is [(1S)-1-(4-chlorophenyl)-2-oxo-2-phenylethyl] 2-chloro-3,5-dinitrobenzoate.

Molecular Properties

Compound Name[(1S)-1-(4-chlorophenyl)-2-oxo-2-phenylethyl] 2-chloro-3,5-dinitrobenzoate
PubChem CID126187785
Molecular FormulaC21H12Cl2N2O7
Molecular Weight475.24 g/mol
Exact Mass474.00
IUPAC Name[(1S)-1-(4-chlorophenyl)-2-oxo-2-phenylethyl] 2-chloro-3,5-dinitrobenzoate
SMILESO=C(O[C@H](C(=O)c1ccccc1)c1ccc(Cl)cc1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1Cl
InChIInChI=1S/C21H12Cl2N2O7/c22-14-8-6-13(7-9-14)20(19(26)12-4-2-1-3-5-12)32-21(27)16-10-15(24(28)29)11-17(18(16)23)25(30)31/h1-11,20H/t20-/m0/s1
InChIKeyCLAUHTSOUHBMOK-FQEVSTJZSA-N
XLogP5.59
TPSA129.65 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.24
LogP ≤ 55.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

[(1R)-1-(4-chlorophenyl)-2-oxo-2-phenylethyl] 2-(2-nitrophenyl)sulfonylbenzoate
CID 126184022
(2-oxo-1,2-diphenylethyl) 2-chloro-4-nitrobenzoate
CID 2936140
bis[(1R)-1-(4-chlorophenyl)-2-oxo-2-phenylethyl] benzene-1,3-dicarboxylate
CID 126186651
[(1R)-1-(4-nitrophenyl)-2-oxo-2-phenylethyl] 2-(4-chlorophenyl)quinoline-4-carboxylate
CID 126178158
propan-2-yl 2-chloro-3,5-dinitrobenzoate
CID 15728260
[(1R)-1-(4-chlorophenyl)-2-oxo-2-phenylethyl] 5-chloro-2-hydroxybenzoate
CID 26478361
[(1R)-1-(4-nitrophenyl)-2-oxo-2-phenylethyl] 4-bromo-3-nitrobenzoate
CID 126188399
[(1S)-2-oxo-1,2-diphenylethyl] 4-chlorobenzoate
CID 2360889
[1-(4-chlorophenyl)-2-oxo-2-phenylethyl] 2-methoxybenzoate
CID 3276868
[(1S)-1-(4-nitrophenyl)-2-oxo-2-phenylethyl] 4-[4-[(1S)-1-(4-nitrophenyl)-2-oxo-2-phenylethoxy]carbonylphenoxy]benzoate
CID 126179213
[(1R)-1-(4-chlorophenyl)-2-oxo-2-phenylethyl] 2-benzamidobenzoate
CID 126184796
[1-(4-nitrophenyl)-2-oxo-2-phenylethyl] acetate
CID 2754201

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-(4-chlorophenyl)-2-oxo-2-phenylethyl] 2-chloro-3,5-dinitrobenzoate?
The IUPAC name of [(1S)-1-(4-chlorophenyl)-2-oxo-2-phenylethyl] 2-chloro-3,5-dinitrobenzoate (CID 126187785) is [(1S)-1-(4-chlorophenyl)-2-oxo-2-phenylethyl] 2-chloro-3,5-dinitrobenzoate.
What is the SMILES notation for [(1S)-1-(4-chlorophenyl)-2-oxo-2-phenylethyl] 2-chloro-3,5-dinitrobenzoate?
The canonical SMILES for [(1S)-1-(4-chlorophenyl)-2-oxo-2-phenylethyl] 2-chloro-3,5-dinitrobenzoate is O=C(O[C@H](C(=O)c1ccccc1)c1ccc(Cl)cc1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1Cl.
What is the InChIKey of [(1S)-1-(4-chlorophenyl)-2-oxo-2-phenylethyl] 2-chloro-3,5-dinitrobenzoate?
The InChIKey is CLAUHTSOUHBMOK-FQEVSTJZSA-N. The full InChI is InChI=1S/C21H12Cl2N2O7/c22-14-8-6-13(7-9-14)20(19(26)12-4-2-1-3-5-12)32-21(27)16-10-15(24(28)29)11-17(18(16)23)25(30)31/h1-11,20H/t20-/m0/s1.
What are the key properties of [(1S)-1-(4-chlorophenyl)-2-oxo-2-phenylethyl] 2-chloro-3,5-dinitrobenzoate?
[(1S)-1-(4-chlorophenyl)-2-oxo-2-phenylethyl] 2-chloro-3,5-dinitrobenzoate has a molecular weight of 475.24 g/mol, XLogP of 5.59, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-(4-chlorophenyl)-2-oxo-2-phenylethyl] 2-chloro-3,5-dinitrobenzoate is sourced from PubChem (CID 126187785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).