(2-oxo-1,2-diphenylethyl) 2-chloro-4-nitrobenzoate

C21H14ClNO5 — CID 2936140

IUPAC(2-oxo-1,2-diphenylethyl) 2-chloro-4-nitrobenzoate
SMILESO=C(OC(C(=O)c1ccccc1)c1ccccc1)c1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C21H14ClNO5/c22-18-13-16(23(26)27)11-12-17(18)21(25)28-20(15-9-5-2-6-10-15)19(24)14-7-3-1-4-8-14/h1-13,20H
InChIKeyJQXFVKJKXVKQRU-UHFFFAOYSA-N
MW395.80 g/mol
LogP5.03
Rot. Bonds6

About (2-oxo-1,2-diphenylethyl) 2-chloro-4-nitrobenzoate

(2-oxo-1,2-diphenylethyl) 2-chloro-4-nitrobenzoate (PubChem CID 2936140) has the molecular formula C21H14ClNO5 and a molecular weight of 395.80 g/mol. Its IUPAC name is (2-oxo-1,2-diphenylethyl) 2-chloro-4-nitrobenzoate.

Molecular Properties

Compound Name(2-oxo-1,2-diphenylethyl) 2-chloro-4-nitrobenzoate
PubChem CID2936140
Molecular FormulaC21H14ClNO5
Molecular Weight395.80 g/mol
Exact Mass395.06
IUPAC Name(2-oxo-1,2-diphenylethyl) 2-chloro-4-nitrobenzoate
SMILESO=C(OC(C(=O)c1ccccc1)c1ccccc1)c1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C21H14ClNO5/c22-18-13-16(23(26)27)11-12-17(18)21(25)28-20(15-9-5-2-6-10-15)19(24)14-7-3-1-4-8-14/h1-13,20H
InChIKeyJQXFVKJKXVKQRU-UHFFFAOYSA-N
XLogP5.03
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.80
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-phenylethyl] 2-chloro-4-nitrobenzoate
CID 2195552
[(1R)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 2-chloro-4-nitrobenzoate
CID 41236822
[(1S)-1-(4-chlorophenyl)-2-oxo-2-phenylethyl] 2-chloro-3,5-dinitrobenzoate
CID 126187785
benzamido 2-chloro-4-nitrobenzoate
CID 59855635
[(1R)-1-(4-nitrophenyl)-2-oxo-2-phenylethyl] 2-(4-chlorophenyl)quinoline-4-carboxylate
CID 126178158
[(1S)-1-(4-nitrophenyl)-2-oxo-2-phenylethyl] 4-[4-[(1S)-1-(4-nitrophenyl)-2-oxo-2-phenylethoxy]carbonylphenoxy]benzoate
CID 126179213
[1-(4-nitrophenyl)-2-oxo-2-phenylethyl] acetate
CID 2754201
[(1S)-1-(4-nitrophenyl)-2-oxo-2-phenylethyl] 2-acetyloxybenzoate
CID 41313422
(2-oxo-1-phenyl-2-pyrrolidin-1-ylethyl) 2-chloro-5-nitrobenzoate
CID 55390874
[(1R)-2-oxo-1-phenyl-2-pyrrolidin-1-ylethyl] 2-chloro-5-nitrobenzoate
CID 7696638
(2R)-2-(4-nitrophenoxy)-1,2-diphenylethanone
CID 7816651
[(1S)-2-oxo-1,2-diphenylethyl] (E)-3-(4-nitrophenyl)prop-2-enoate
CID 7852487

Frequently Asked Questions

What is the IUPAC name of (2-oxo-1,2-diphenylethyl) 2-chloro-4-nitrobenzoate?
The IUPAC name of (2-oxo-1,2-diphenylethyl) 2-chloro-4-nitrobenzoate (CID 2936140) is (2-oxo-1,2-diphenylethyl) 2-chloro-4-nitrobenzoate.
What is the SMILES notation for (2-oxo-1,2-diphenylethyl) 2-chloro-4-nitrobenzoate?
The canonical SMILES for (2-oxo-1,2-diphenylethyl) 2-chloro-4-nitrobenzoate is O=C(OC(C(=O)c1ccccc1)c1ccccc1)c1ccc([N+](=O)[O-])cc1Cl.
What is the InChIKey of (2-oxo-1,2-diphenylethyl) 2-chloro-4-nitrobenzoate?
The InChIKey is JQXFVKJKXVKQRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14ClNO5/c22-18-13-16(23(26)27)11-12-17(18)21(25)28-20(15-9-5-2-6-10-15)19(24)14-7-3-1-4-8-14/h1-13,20H.
What are the key properties of (2-oxo-1,2-diphenylethyl) 2-chloro-4-nitrobenzoate?
(2-oxo-1,2-diphenylethyl) 2-chloro-4-nitrobenzoate has a molecular weight of 395.80 g/mol, XLogP of 5.03, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-oxo-1,2-diphenylethyl) 2-chloro-4-nitrobenzoate is sourced from PubChem (CID 2936140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).