ethyl 2-[2-(2-ethoxy-2-oxoethoxy)-4-nitrophenoxy]acetate

C14H17NO8 — CID 12678067

IUPACethyl 2-[2-(2-ethoxy-2-oxoethoxy)-4-nitrophenoxy]acetate
SMILESCCOC(=O)COc1ccc([N+](=O)[O-])cc1OCC(=O)OCC
InChIInChI=1S/C14H17NO8/c1-3-20-13(16)8-22-11-6-5-10(15(18)19)7-12(11)23-9-14(17)21-4-2/h5-7H,3-4,8-9H2,1-2H3
InChIKeyWPBWOFHCZUEJTL-UHFFFAOYSA-N
MW327.29 g/mol
LogP1.48
Rot. Bonds9

About ethyl 2-[2-(2-ethoxy-2-oxoethoxy)-4-nitrophenoxy]acetate

ethyl 2-[2-(2-ethoxy-2-oxoethoxy)-4-nitrophenoxy]acetate (PubChem CID 12678067) has the molecular formula C14H17NO8 and a molecular weight of 327.29 g/mol. Its IUPAC name is ethyl 2-[2-(2-ethoxy-2-oxoethoxy)-4-nitrophenoxy]acetate.

Molecular Properties

Compound Nameethyl 2-[2-(2-ethoxy-2-oxoethoxy)-4-nitrophenoxy]acetate
PubChem CID12678067
Molecular FormulaC14H17NO8
Molecular Weight327.29 g/mol
Exact Mass327.10
IUPAC Nameethyl 2-[2-(2-ethoxy-2-oxoethoxy)-4-nitrophenoxy]acetate
SMILESCCOC(=O)COc1ccc([N+](=O)[O-])cc1OCC(=O)OCC
InChIInChI=1S/C14H17NO8/c1-3-20-13(16)8-22-11-6-5-10(15(18)19)7-12(11)23-9-14(17)21-4-2/h5-7H,3-4,8-9H2,1-2H3
InChIKeyWPBWOFHCZUEJTL-UHFFFAOYSA-N
XLogP1.48
TPSA114.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.29
LogP ≤ 51.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze ethyl 2-[2-(2-ethoxy-2-oxoethoxy)-4-nitrophenoxy]acetate 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

ethyl 2-(2-fluoro-4-nitrophenoxy)acetate
CID 43259205
ethyl 2-[2-(hydroxymethyl)-4-nitrophenoxy]acetate
CID 43472951
ethyl 2-[2-(4-methylpiperazin-1-yl)-5-nitrophenoxy]acetate
CID 71053653
2-(2-methoxy-5-nitrophenoxy)acetamide
CID 7931860
ethyl N-[2-(2-methoxy-5-nitrophenoxy)acetyl]carbamate
CID 7931792
tert-butyl 2-(2-methoxy-4-nitrophenoxy)acetate
CID 58858118
ethyl 2-[2-(2-ethoxy-2-oxoethoxy)-5-(hydroxymethyl)-4-nitrophenoxy]acetate
CID 23523591
ethyl 2-[5-[(E)-[(2,4-dinitrophenyl)hydrazinylidene]methyl]-2-methoxyphenoxy]acetate
CID 126214584
1,2-bis(2-methoxyethoxy)-4-nitrobenzene;carbamic acid
CID 175523332
ethyl 2-[5-(bromomethyl)-2-(2-ethoxy-2-oxoethoxy)-4-nitrophenoxy]acetate
CID 23523593
2-ethoxy-1-(methoxymethoxy)-4-nitrobenzene
CID 175152816
ethyl 2-[4-nitro-2-(trifluoromethoxy)phenyl]acetate
CID 171028760

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-(2-ethoxy-2-oxoethoxy)-4-nitrophenoxy]acetate?
The IUPAC name of ethyl 2-[2-(2-ethoxy-2-oxoethoxy)-4-nitrophenoxy]acetate (CID 12678067) is ethyl 2-[2-(2-ethoxy-2-oxoethoxy)-4-nitrophenoxy]acetate.
What is the SMILES notation for ethyl 2-[2-(2-ethoxy-2-oxoethoxy)-4-nitrophenoxy]acetate?
The canonical SMILES for ethyl 2-[2-(2-ethoxy-2-oxoethoxy)-4-nitrophenoxy]acetate is CCOC(=O)COc1ccc([N+](=O)[O-])cc1OCC(=O)OCC.
What is the InChIKey of ethyl 2-[2-(2-ethoxy-2-oxoethoxy)-4-nitrophenoxy]acetate?
The InChIKey is WPBWOFHCZUEJTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO8/c1-3-20-13(16)8-22-11-6-5-10(15(18)19)7-12(11)23-9-14(17)21-4-2/h5-7H,3-4,8-9H2,1-2H3.
What are the key properties of ethyl 2-[2-(2-ethoxy-2-oxoethoxy)-4-nitrophenoxy]acetate?
ethyl 2-[2-(2-ethoxy-2-oxoethoxy)-4-nitrophenoxy]acetate has a molecular weight of 327.29 g/mol, XLogP of 1.48, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-(2-ethoxy-2-oxoethoxy)-4-nitrophenoxy]acetate is sourced from PubChem (CID 12678067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).