[2-(4-nitrophenyl)-2-oxoethyl] 2-acetyloxybenzoate

C17H13NO7 — CID 815642

IUPAC[2-(4-nitrophenyl)-2-oxoethyl] 2-acetyloxybenzoate
SMILESCC(=O)Oc1ccccc1C(=O)OCC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H13NO7/c1-11(19)25-16-5-3-2-4-14(16)17(21)24-10-15(20)12-6-8-13(9-7-12)18(22)23/h2-9H,10H2,1H3
InChIKeyDXGKKUCQGYASDS-UHFFFAOYSA-N
MW343.29 g/mol
LogP2.56
Rot. Bonds6

About [2-(4-nitrophenyl)-2-oxoethyl] 2-acetyloxybenzoate

[2-(4-nitrophenyl)-2-oxoethyl] 2-acetyloxybenzoate (PubChem CID 815642) has the molecular formula C17H13NO7 and a molecular weight of 343.29 g/mol. Its IUPAC name is [2-(4-nitrophenyl)-2-oxoethyl] 2-acetyloxybenzoate.

Molecular Properties

Compound Name[2-(4-nitrophenyl)-2-oxoethyl] 2-acetyloxybenzoate
PubChem CID815642
Molecular FormulaC17H13NO7
Molecular Weight343.29 g/mol
Exact Mass343.07
IUPAC Name[2-(4-nitrophenyl)-2-oxoethyl] 2-acetyloxybenzoate
SMILESCC(=O)Oc1ccccc1C(=O)OCC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H13NO7/c1-11(19)25-16-5-3-2-4-14(16)17(21)24-10-15(20)12-6-8-13(9-7-12)18(22)23/h2-9H,10H2,1H3
InChIKeyDXGKKUCQGYASDS-UHFFFAOYSA-N
XLogP2.56
TPSA112.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.29
LogP ≤ 52.56
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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze [2-(4-nitrophenyl)-2-oxoethyl] 2-acetyloxybenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-[4-(4-nitrobenzoyl)oxyphenyl]-2-oxoethyl] 2-methoxybenzoate
CID 19645428
propyl 2-(4-nitrobenzoyl)oxybenzoate
CID 2170906
[2-oxo-2-(4-phenylmethoxyphenyl)ethyl] 2-acetyloxybenzoate
CID 1009884
[2-(4-nitrophenyl)-2-oxoethyl] 2-[(4-nitrobenzoyl)amino]benzoate
CID 23934195
bis[2-(4-nitrophenyl)-2-oxoethyl] 3-nitrobenzene-1,2-dicarboxylate
CID 3094939
(2-chloro-4-nitrophenyl)methyl 2-acetyloxybenzoate
CID 2976868
[2-(4-acetyloxyphenyl)-2-oxoethyl] 2-(2,4-dinitrophenyl)sulfanylbenzoate
CID 126189774
[(1S)-1-(4-nitrophenyl)-2-oxo-2-phenylethyl] 2-acetyloxybenzoate
CID 41313422
phenacyl 2-(4-nitrophenyl)sulfonylbenzoate
CID 1294907
[2-(4-methylphenyl)-2-oxoethyl] 2-nitrobenzoate
CID 789329
[2-(4-nitrophenyl)-2-oxoethyl] 5-bromo-2-hydroxybenzoate
CID 1421555
[2-[2-[2-[2-(4-nitrooxybutoxy)-2-oxoethoxy]-2-oxoethoxy]-2-oxoethoxy]-2-oxoethyl] 2-acetyloxybenzoate
CID 46913438

Frequently Asked Questions

What is the IUPAC name of [2-(4-nitrophenyl)-2-oxoethyl] 2-acetyloxybenzoate?
The IUPAC name of [2-(4-nitrophenyl)-2-oxoethyl] 2-acetyloxybenzoate (CID 815642) is [2-(4-nitrophenyl)-2-oxoethyl] 2-acetyloxybenzoate.
What is the SMILES notation for [2-(4-nitrophenyl)-2-oxoethyl] 2-acetyloxybenzoate?
The canonical SMILES for [2-(4-nitrophenyl)-2-oxoethyl] 2-acetyloxybenzoate is CC(=O)Oc1ccccc1C(=O)OCC(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of [2-(4-nitrophenyl)-2-oxoethyl] 2-acetyloxybenzoate?
The InChIKey is DXGKKUCQGYASDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13NO7/c1-11(19)25-16-5-3-2-4-14(16)17(21)24-10-15(20)12-6-8-13(9-7-12)18(22)23/h2-9H,10H2,1H3.
What are the key properties of [2-(4-nitrophenyl)-2-oxoethyl] 2-acetyloxybenzoate?
[2-(4-nitrophenyl)-2-oxoethyl] 2-acetyloxybenzoate has a molecular weight of 343.29 g/mol, XLogP of 2.56, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-nitrophenyl)-2-oxoethyl] 2-acetyloxybenzoate is sourced from PubChem (CID 815642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).