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

C21H15NO5 — CID 14320027

IUPAC(2-oxo-1,2-diphenylethyl) 4-nitrobenzoate
SMILESO=C(OC(C(=O)c1ccccc1)c1ccccc1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C21H15NO5/c23-19(15-7-3-1-4-8-15)20(16-9-5-2-6-10-16)27-21(24)17-11-13-18(14-12-17)22(25)26/h1-14,20H
InChIKeySEAMCNVLQBAONF-UHFFFAOYSA-N
MW361.35 g/mol
LogP4.38
Rot. Bonds6

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

(2-oxo-1,2-diphenylethyl) 4-nitrobenzoate (PubChem CID 14320027) has the molecular formula C21H15NO5 and a molecular weight of 361.35 g/mol. Its IUPAC name is (2-oxo-1,2-diphenylethyl) 4-nitrobenzoate.

Molecular Properties

Compound Name(2-oxo-1,2-diphenylethyl) 4-nitrobenzoate
PubChem CID14320027
Molecular FormulaC21H15NO5
Molecular Weight361.35 g/mol
Exact Mass361.10
IUPAC Name(2-oxo-1,2-diphenylethyl) 4-nitrobenzoate
SMILESO=C(OC(C(=O)c1ccccc1)c1ccccc1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C21H15NO5/c23-19(15-7-3-1-4-8-15)20(16-9-5-2-6-10-16)27-21(24)17-11-13-18(14-12-17)22(25)26/h1-14,20H
InChIKeySEAMCNVLQBAONF-UHFFFAOYSA-N
XLogP4.38
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.35
LogP ≤ 54.38
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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Frequently Asked Questions

What is the IUPAC name of (2-oxo-1,2-diphenylethyl) 4-nitrobenzoate?
The IUPAC name of (2-oxo-1,2-diphenylethyl) 4-nitrobenzoate (CID 14320027) is (2-oxo-1,2-diphenylethyl) 4-nitrobenzoate.
What is the SMILES notation for (2-oxo-1,2-diphenylethyl) 4-nitrobenzoate?
The canonical SMILES for (2-oxo-1,2-diphenylethyl) 4-nitrobenzoate is O=C(OC(C(=O)c1ccccc1)c1ccccc1)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (2-oxo-1,2-diphenylethyl) 4-nitrobenzoate?
The InChIKey is SEAMCNVLQBAONF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15NO5/c23-19(15-7-3-1-4-8-15)20(16-9-5-2-6-10-16)27-21(24)17-11-13-18(14-12-17)22(25)26/h1-14,20H.
What are the key properties of (2-oxo-1,2-diphenylethyl) 4-nitrobenzoate?
(2-oxo-1,2-diphenylethyl) 4-nitrobenzoate has a molecular weight of 361.35 g/mol, XLogP of 4.38, 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) 4-nitrobenzoate is sourced from PubChem (CID 14320027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).