[2-oxo-2-(2,4,6-trimethylphenyl)ethyl] 4-methoxy-3-nitrobenzoate

C19H19NO6 — CID 2448007

IUPAC[2-oxo-2-(2,4,6-trimethylphenyl)ethyl] 4-methoxy-3-nitrobenzoate
SMILESCOc1ccc(C(=O)OCC(=O)c2c(C)cc(C)cc2C)cc1[N+](=O)[O-]
InChIInChI=1S/C19H19NO6/c1-11-7-12(2)18(13(3)8-11)16(21)10-26-19(22)14-5-6-17(25-4)15(9-14)20(23)24/h5-9H,10H2,1-4H3
InChIKeyZJTGWWGQGDHPSO-UHFFFAOYSA-N
MW357.36 g/mol
LogP3.57
Rot. Bonds6

About [2-oxo-2-(2,4,6-trimethylphenyl)ethyl] 4-methoxy-3-nitrobenzoate

[2-oxo-2-(2,4,6-trimethylphenyl)ethyl] 4-methoxy-3-nitrobenzoate (PubChem CID 2448007) has the molecular formula C19H19NO6 and a molecular weight of 357.36 g/mol. Its IUPAC name is [2-oxo-2-(2,4,6-trimethylphenyl)ethyl] 4-methoxy-3-nitrobenzoate.

Molecular Properties

Compound Name[2-oxo-2-(2,4,6-trimethylphenyl)ethyl] 4-methoxy-3-nitrobenzoate
PubChem CID2448007
Molecular FormulaC19H19NO6
Molecular Weight357.36 g/mol
Exact Mass357.12
IUPAC Name[2-oxo-2-(2,4,6-trimethylphenyl)ethyl] 4-methoxy-3-nitrobenzoate
SMILESCOc1ccc(C(=O)OCC(=O)c2c(C)cc(C)cc2C)cc1[N+](=O)[O-]
InChIInChI=1S/C19H19NO6/c1-11-7-12(2)18(13(3)8-11)16(21)10-26-19(22)14-5-6-17(25-4)15(9-14)20(23)24/h5-9H,10H2,1-4H3
InChIKeyZJTGWWGQGDHPSO-UHFFFAOYSA-N
XLogP3.57
TPSA95.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.36
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

(2,4,6-trimethylphenyl) 4-methoxy-3-nitrobenzoate
CID 8915402
[2-(3,4-dichlorophenyl)-2-oxoethyl] 4-methoxy-3-nitrobenzoate
CID 42983016
[2-(4-methoxy-3-nitrophenyl)-2-oxoethyl] 4-bromobenzoate
CID 1338675
[2-oxo-2-(2,4,6-trimethylphenyl)ethyl] 3-nitrobenzoate
CID 7768454
[2-[2-[[2-(4-methoxy-3-nitrobenzoyl)oxyacetyl]amino]ethylamino]-2-oxoethyl] 4-methoxy-3-nitrobenzoate
CID 16796657
(4,5-dimethoxy-2-methylphenyl)methyl 4-methoxy-3-nitrobenzoate
CID 7785891
[2-(3,4-dimethoxyphenyl)-2-oxoethyl] 4-chloro-3-nitrobenzoate
CID 7471099
2-amino-1-(4-methoxy-3-nitrophenyl)ethanone
CID 7176072
[2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 3-methyl-4-nitrobenzoate
CID 2488807
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 4-methoxy-3-nitrobenzoate
CID 2562080
1,2-bis(4-methoxy-3-nitrophenyl)ethane-1,2-dione
CID 3126152
(2,4-dimethylphenyl)-(4-methoxy-3-nitrophenyl)methanone
CID 91678423

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2,4,6-trimethylphenyl)ethyl] 4-methoxy-3-nitrobenzoate?
The IUPAC name of [2-oxo-2-(2,4,6-trimethylphenyl)ethyl] 4-methoxy-3-nitrobenzoate (CID 2448007) is [2-oxo-2-(2,4,6-trimethylphenyl)ethyl] 4-methoxy-3-nitrobenzoate.
What is the SMILES notation for [2-oxo-2-(2,4,6-trimethylphenyl)ethyl] 4-methoxy-3-nitrobenzoate?
The canonical SMILES for [2-oxo-2-(2,4,6-trimethylphenyl)ethyl] 4-methoxy-3-nitrobenzoate is COc1ccc(C(=O)OCC(=O)c2c(C)cc(C)cc2C)cc1[N+](=O)[O-].
What is the InChIKey of [2-oxo-2-(2,4,6-trimethylphenyl)ethyl] 4-methoxy-3-nitrobenzoate?
The InChIKey is ZJTGWWGQGDHPSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO6/c1-11-7-12(2)18(13(3)8-11)16(21)10-26-19(22)14-5-6-17(25-4)15(9-14)20(23)24/h5-9H,10H2,1-4H3.
What are the key properties of [2-oxo-2-(2,4,6-trimethylphenyl)ethyl] 4-methoxy-3-nitrobenzoate?
[2-oxo-2-(2,4,6-trimethylphenyl)ethyl] 4-methoxy-3-nitrobenzoate has a molecular weight of 357.36 g/mol, XLogP of 3.57, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(2,4,6-trimethylphenyl)ethyl] 4-methoxy-3-nitrobenzoate is sourced from PubChem (CID 2448007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).