2-(2-hydroxyethoxy)ethyl 2,2-bis(2,4-dinitrophenyl)-2-hydroxyacetate

C18H16N4O13 — CID 142722325

IUPAC2-(2-hydroxyethoxy)ethyl 2,2-bis(2,4-dinitrophenyl)-2-hydroxyacetate
SMILESO=C(OCCOCCO)C(O)(c1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C18H16N4O13/c23-5-6-34-7-8-35-17(24)18(25,13-3-1-11(19(26)27)9-15(13)21(30)31)14-4-2-12(20(28)29)10-16(14)22(32)33/h1-4,9-10,23,25H,5-8H2
InChIKeyWNEBHZMCQXEFGI-UHFFFAOYSA-N
MW496.34 g/mol
LogP1.11
Rot. Bonds12

About 2-(2-hydroxyethoxy)ethyl 2,2-bis(2,4-dinitrophenyl)-2-hydroxyacetate

2-(2-hydroxyethoxy)ethyl 2,2-bis(2,4-dinitrophenyl)-2-hydroxyacetate (PubChem CID 142722325) has the molecular formula C18H16N4O13 and a molecular weight of 496.34 g/mol. Its IUPAC name is 2-(2-hydroxyethoxy)ethyl 2,2-bis(2,4-dinitrophenyl)-2-hydroxyacetate.

Molecular Properties

Compound Name2-(2-hydroxyethoxy)ethyl 2,2-bis(2,4-dinitrophenyl)-2-hydroxyacetate
PubChem CID142722325
Molecular FormulaC18H16N4O13
Molecular Weight496.34 g/mol
Exact Mass496.07
IUPAC Name2-(2-hydroxyethoxy)ethyl 2,2-bis(2,4-dinitrophenyl)-2-hydroxyacetate
SMILESO=C(OCCOCCO)C(O)(c1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C18H16N4O13/c23-5-6-34-7-8-35-17(24)18(25,13-3-1-11(19(26)27)9-15(13)21(30)31)14-4-2-12(20(28)29)10-16(14)22(32)33/h1-4,9-10,23,25H,5-8H2
InChIKeyWNEBHZMCQXEFGI-UHFFFAOYSA-N
XLogP1.11
TPSA248.55 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.34
LogP ≤ 51.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

amino-[1-(2,4-dinitrophenyl)-2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]phosphinite
CID 22267098
2,2-bis(2,4-dinitrophenyl)butanoate
CID 23187076
2-hydroxy-2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxymethyl]-1,3-bis(3-nitrophenyl)propane-1,3-dione
CID 86743028
2-[2-[(4-nitrophenyl)methoxy]ethoxy]ethanol
CID 15221740
2-[2-[2-[2-(4-nitrophenoxy)ethoxy]ethoxy]ethoxy]ethanol
CID 14691830
2-[2-(2-hydroxyethoxy)ethoxy]ethyl 4-chloro-3-nitrobenzoate
CID 72712613
1-[4-[4-(2,4-dinitrophenyl)butoxy]butyl]-2,4-dinitrobenzene
CID 140975215
2-[2-[2-[2-[3-(4-nitrophenoxy)propoxy]ethoxy]ethoxy]ethoxy]ethanol
CID 22975886
2,2-bis(2,4-dinitrophenyl)butanoic acid;ethyl acetate
CID 158895559
2-[2-[2-[2-[2-[2-(methylamino)-5-nitrophenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethanol
CID 15326148
2-[2-[2-[2-(methylamino)-5-nitrophenoxy]ethoxy]ethoxy]ethanol
CID 15326147
2-ethoxyethyl 2-(2,4-dinitrophenyl)sulfinylacetate
CID 3549748

Frequently Asked Questions

What is the IUPAC name of 2-(2-hydroxyethoxy)ethyl 2,2-bis(2,4-dinitrophenyl)-2-hydroxyacetate?
The IUPAC name of 2-(2-hydroxyethoxy)ethyl 2,2-bis(2,4-dinitrophenyl)-2-hydroxyacetate (CID 142722325) is 2-(2-hydroxyethoxy)ethyl 2,2-bis(2,4-dinitrophenyl)-2-hydroxyacetate.
What is the SMILES notation for 2-(2-hydroxyethoxy)ethyl 2,2-bis(2,4-dinitrophenyl)-2-hydroxyacetate?
The canonical SMILES for 2-(2-hydroxyethoxy)ethyl 2,2-bis(2,4-dinitrophenyl)-2-hydroxyacetate is O=C(OCCOCCO)C(O)(c1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1ccc([N+](=O)[O-])cc1[N+](=O)[O-].
What is the InChIKey of 2-(2-hydroxyethoxy)ethyl 2,2-bis(2,4-dinitrophenyl)-2-hydroxyacetate?
The InChIKey is WNEBHZMCQXEFGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4O13/c23-5-6-34-7-8-35-17(24)18(25,13-3-1-11(19(26)27)9-15(13)21(30)31)14-4-2-12(20(28)29)10-16(14)22(32)33/h1-4,9-10,23,25H,5-8H2.
What are the key properties of 2-(2-hydroxyethoxy)ethyl 2,2-bis(2,4-dinitrophenyl)-2-hydroxyacetate?
2-(2-hydroxyethoxy)ethyl 2,2-bis(2,4-dinitrophenyl)-2-hydroxyacetate has a molecular weight of 496.34 g/mol, XLogP of 1.11, 12 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-hydroxyethoxy)ethyl 2,2-bis(2,4-dinitrophenyl)-2-hydroxyacetate is sourced from PubChem (CID 142722325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).