diethyl 2-[2-(4-methoxy-3-nitrophenyl)-2-oxoethyl]propanedioate

C16H19NO8 — CID 102243694

IUPACdiethyl 2-[2-(4-methoxy-3-nitrophenyl)-2-oxoethyl]propanedioate
SMILESCCOC(=O)C(CC(=O)c1ccc(OC)c([N+](=O)[O-])c1)C(=O)OCC
InChIInChI=1S/C16H19NO8/c1-4-24-15(19)11(16(20)25-5-2)9-13(18)10-6-7-14(23-3)12(8-10)17(21)22/h6-8,11H,4-5,9H2,1-3H3
InChIKeyIQAHDYDSLMYZDD-UHFFFAOYSA-N
MW353.33 g/mol
LogP1.92
Rot. Bonds9

About diethyl 2-[2-(4-methoxy-3-nitrophenyl)-2-oxoethyl]propanedioate

diethyl 2-[2-(4-methoxy-3-nitrophenyl)-2-oxoethyl]propanedioate (PubChem CID 102243694) has the molecular formula C16H19NO8 and a molecular weight of 353.33 g/mol. Its IUPAC name is diethyl 2-[2-(4-methoxy-3-nitrophenyl)-2-oxoethyl]propanedioate.

Molecular Properties

Compound Namediethyl 2-[2-(4-methoxy-3-nitrophenyl)-2-oxoethyl]propanedioate
PubChem CID102243694
Molecular FormulaC16H19NO8
Molecular Weight353.33 g/mol
Exact Mass353.11
IUPAC Namediethyl 2-[2-(4-methoxy-3-nitrophenyl)-2-oxoethyl]propanedioate
SMILESCCOC(=O)C(CC(=O)c1ccc(OC)c([N+](=O)[O-])c1)C(=O)OCC
InChIInChI=1S/C16H19NO8/c1-4-24-15(19)11(16(20)25-5-2)9-13(18)10-6-7-14(23-3)12(8-10)17(21)22/h6-8,11H,4-5,9H2,1-3H3
InChIKeyIQAHDYDSLMYZDD-UHFFFAOYSA-N
XLogP1.92
TPSA122.04 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.33
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-amino-1-(4-methoxy-3-nitrophenyl)ethanone
CID 7176072
1,2-bis(4-methoxy-3-nitrophenyl)ethane-1,2-dione
CID 3126152
3-bromo-1-(4-methoxy-3-nitrophenyl)propan-1-one
CID 82136360
diethyl 2-[2-(4-methoxy-3-phenylmethoxyphenyl)-2-oxoethyl]propanedioate
CID 102243693
[2-(4-methoxy-3-nitrophenyl)-2-oxoethyl] 4-bromobenzoate
CID 1338675
1-(4-methoxy-3-nitrophenyl)-2-(4-methylphenyl)sulfonylethanone
CID 974038
2-(2-chlorophenyl)-1-(4-methoxy-3-nitrophenyl)ethanone
CID 61056876
2-(2-fluorophenyl)-1-(4-methoxy-3-nitrophenyl)ethanone
CID 61077891
[2-(3,4-dichlorophenyl)-2-oxoethyl] 4-methoxy-3-nitrobenzoate
CID 42983016
[2-oxo-2-(2,4,6-trimethylphenyl)ethyl] 4-methoxy-3-nitrobenzoate
CID 2448007
ethyl 3-(4-methoxy-3-nitrophenyl)-2-(propanoylamino)propanoate
CID 5105289
(4-methoxy-3-nitrobenzoyl)carbamic acid;hydrochloride
CID 70634064

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[2-(4-methoxy-3-nitrophenyl)-2-oxoethyl]propanedioate?
The IUPAC name of diethyl 2-[2-(4-methoxy-3-nitrophenyl)-2-oxoethyl]propanedioate (CID 102243694) is diethyl 2-[2-(4-methoxy-3-nitrophenyl)-2-oxoethyl]propanedioate.
What is the SMILES notation for diethyl 2-[2-(4-methoxy-3-nitrophenyl)-2-oxoethyl]propanedioate?
The canonical SMILES for diethyl 2-[2-(4-methoxy-3-nitrophenyl)-2-oxoethyl]propanedioate is CCOC(=O)C(CC(=O)c1ccc(OC)c([N+](=O)[O-])c1)C(=O)OCC.
What is the InChIKey of diethyl 2-[2-(4-methoxy-3-nitrophenyl)-2-oxoethyl]propanedioate?
The InChIKey is IQAHDYDSLMYZDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO8/c1-4-24-15(19)11(16(20)25-5-2)9-13(18)10-6-7-14(23-3)12(8-10)17(21)22/h6-8,11H,4-5,9H2,1-3H3.
What are the key properties of diethyl 2-[2-(4-methoxy-3-nitrophenyl)-2-oxoethyl]propanedioate?
diethyl 2-[2-(4-methoxy-3-nitrophenyl)-2-oxoethyl]propanedioate has a molecular weight of 353.33 g/mol, XLogP of 1.92, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[2-(4-methoxy-3-nitrophenyl)-2-oxoethyl]propanedioate is sourced from PubChem (CID 102243694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).