diethyl 2-[2-[2-(4-nitrophenoxy)ethoxy]ethyl]propanedioate

C17H23NO8 — CID 121451855

IUPACdiethyl 2-[2-[2-(4-nitrophenoxy)ethoxy]ethyl]propanedioate
SMILESCCOC(=O)C(CCOCCOc1ccc([N+](=O)[O-])cc1)C(=O)OCC
InChIInChI=1S/C17H23NO8/c1-3-24-16(19)15(17(20)25-4-2)9-10-23-11-12-26-14-7-5-13(6-8-14)18(21)22/h5-8,15H,3-4,9-12H2,1-2H3
InChIKeyWLJZRGGYURJCPR-UHFFFAOYSA-N
MW369.37 g/mol
LogP2.12
Rot. Bonds12

About diethyl 2-[2-[2-(4-nitrophenoxy)ethoxy]ethyl]propanedioate

diethyl 2-[2-[2-(4-nitrophenoxy)ethoxy]ethyl]propanedioate (PubChem CID 121451855) has the molecular formula C17H23NO8 and a molecular weight of 369.37 g/mol. Its IUPAC name is diethyl 2-[2-[2-(4-nitrophenoxy)ethoxy]ethyl]propanedioate.

Molecular Properties

Compound Namediethyl 2-[2-[2-(4-nitrophenoxy)ethoxy]ethyl]propanedioate
PubChem CID121451855
Molecular FormulaC17H23NO8
Molecular Weight369.37 g/mol
Exact Mass369.14
IUPAC Namediethyl 2-[2-[2-(4-nitrophenoxy)ethoxy]ethyl]propanedioate
SMILESCCOC(=O)C(CCOCCOc1ccc([N+](=O)[O-])cc1)C(=O)OCC
InChIInChI=1S/C17H23NO8/c1-3-24-16(19)15(17(20)25-4-2)9-10-23-11-12-26-14-7-5-13(6-8-14)18(21)22/h5-8,15H,3-4,9-12H2,1-2H3
InChIKeyWLJZRGGYURJCPR-UHFFFAOYSA-N
XLogP2.12
TPSA114.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.37
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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

ethyl 2-amino-4-(4-nitrophenoxy)butanoate
CID 63039415
1-nitro-4-[2-[2-[2-[2-[2-[2-[2-[2-(4-nitrophenoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]benzene
CID 13072768
2-[2-[2-[2-[2-[2-[2-[2-[2-(4-nitrophenoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethanamine
CID 170563879
2-[2-[2-[2-(4-nitrophenoxy)ethoxy]ethoxy]ethoxy]ethanol
CID 14691830
ethane;ethyl 4-(4-nitrophenoxy)butanoate
CID 144742944
ethyl (2S)-2-(4-nitrophenoxy)butanoate
CID 95358569
diethyl 2-[2-[2-(3-ethylphenoxy)ethoxy]ethyl]propanedioate
CID 2922326
2-(4-nitrophenoxy)ethyl 2-(4-methylphenoxy)acetate
CID 2414866
diethyl 2-[2-[2-(2-ethoxyethoxy)ethoxy]ethyl]propanedioate
CID 25178903
1-nitro-4-octadecoxybenzene
CID 4258205
methyl 2-(ethylamino)-4-(4-nitrophenoxy)butanoate
CID 63041490
2-[2-[2-[2-[3-(4-nitrophenoxy)propoxy]ethoxy]ethoxy]ethoxy]ethanol
CID 22975886

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[2-[2-(4-nitrophenoxy)ethoxy]ethyl]propanedioate?
The IUPAC name of diethyl 2-[2-[2-(4-nitrophenoxy)ethoxy]ethyl]propanedioate (CID 121451855) is diethyl 2-[2-[2-(4-nitrophenoxy)ethoxy]ethyl]propanedioate.
What is the SMILES notation for diethyl 2-[2-[2-(4-nitrophenoxy)ethoxy]ethyl]propanedioate?
The canonical SMILES for diethyl 2-[2-[2-(4-nitrophenoxy)ethoxy]ethyl]propanedioate is CCOC(=O)C(CCOCCOc1ccc([N+](=O)[O-])cc1)C(=O)OCC.
What is the InChIKey of diethyl 2-[2-[2-(4-nitrophenoxy)ethoxy]ethyl]propanedioate?
The InChIKey is WLJZRGGYURJCPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO8/c1-3-24-16(19)15(17(20)25-4-2)9-10-23-11-12-26-14-7-5-13(6-8-14)18(21)22/h5-8,15H,3-4,9-12H2,1-2H3.
What are the key properties of diethyl 2-[2-[2-(4-nitrophenoxy)ethoxy]ethyl]propanedioate?
diethyl 2-[2-[2-(4-nitrophenoxy)ethoxy]ethyl]propanedioate has a molecular weight of 369.37 g/mol, XLogP of 2.12, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[2-[2-(4-nitrophenoxy)ethoxy]ethyl]propanedioate is sourced from PubChem (CID 121451855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).