ethyl 2-[4-(3-chloro-1,2-diethyl-5-oxopyrazolidin-4-yl)-2-nitrophenoxy]acetate

C17H22ClN3O6 — CID 144704695

IUPACethyl 2-[4-(3-chloro-1,2-diethyl-5-oxopyrazolidin-4-yl)-2-nitrophenoxy]acetate
SMILESCCOC(=O)COc1ccc(C2C(=O)N(CC)N(CC)C2Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C17H22ClN3O6/c1-4-19-16(18)15(17(23)20(19)5-2)11-7-8-13(12(9-11)21(24)25)27-10-14(22)26-6-3/h7-9,15-16H,4-6,10H2,1-3H3
InChIKeyDDTVTOUFSWENGO-UHFFFAOYSA-N
MW399.83 g/mol
LogP2.28
Rot. Bonds8

About ethyl 2-[4-(3-chloro-1,2-diethyl-5-oxopyrazolidin-4-yl)-2-nitrophenoxy]acetate

ethyl 2-[4-(3-chloro-1,2-diethyl-5-oxopyrazolidin-4-yl)-2-nitrophenoxy]acetate (PubChem CID 144704695) has the molecular formula C17H22ClN3O6 and a molecular weight of 399.83 g/mol. Its IUPAC name is ethyl 2-[4-(3-chloro-1,2-diethyl-5-oxopyrazolidin-4-yl)-2-nitrophenoxy]acetate.

Molecular Properties

Compound Nameethyl 2-[4-(3-chloro-1,2-diethyl-5-oxopyrazolidin-4-yl)-2-nitrophenoxy]acetate
PubChem CID144704695
Molecular FormulaC17H22ClN3O6
Molecular Weight399.83 g/mol
Exact Mass399.12
IUPAC Nameethyl 2-[4-(3-chloro-1,2-diethyl-5-oxopyrazolidin-4-yl)-2-nitrophenoxy]acetate
SMILESCCOC(=O)COc1ccc(C2C(=O)N(CC)N(CC)C2Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C17H22ClN3O6/c1-4-19-16(18)15(17(23)20(19)5-2)11-7-8-13(12(9-11)21(24)25)27-10-14(22)26-6-3/h7-9,15-16H,4-6,10H2,1-3H3
InChIKeyDDTVTOUFSWENGO-UHFFFAOYSA-N
XLogP2.28
TPSA102.22 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.83
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', '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-[2-(2-ethoxy-2-oxoethoxy)-4-nitrophenoxy]acetate
CID 12678067
ethyl 2-(2-chloro-3-nitrophenoxy)acetate
CID 91997015
ethyl 2-[4-(3-chloro-4,5,6,7-tetrahydroindazol-2-yl)-2-nitrophenoxy]acetate
CID 151617489
ethyl 2-[2-(2-ethoxy-2-oxoethoxy)-5-(hydroxymethyl)-4-nitrophenoxy]acetate
CID 23523591
ethyl 2-[5-(bromomethyl)-2-(2-ethoxy-2-oxoethoxy)-4-nitrophenoxy]acetate
CID 23523593
ethyl 2-(2-fluoro-4-nitrophenoxy)acetate
CID 43259205
ethyl 2-[2-(hydroxymethyl)-4-nitrophenoxy]acetate
CID 43472951
(4-ethoxyphenyl) 2-(4-methoxy-2-nitrophenoxy)acetate
CID 8886693
2-(4-methyl-2-nitrophenoxy)acetamide
CID 8538614
ethyl 2-[4-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-2-nitrophenoxy]acetate
CID 66616284
ethyl 2-[5-(3-aminophenoxy)-2-nitrophenoxy]acetate
CID 23393974
ethyl 2-[4-[5-(2,4-dichlorophenoxy)-2-nitrophenoxy]phenoxy]acetate
CID 57105797

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-(3-chloro-1,2-diethyl-5-oxopyrazolidin-4-yl)-2-nitrophenoxy]acetate?
The IUPAC name of ethyl 2-[4-(3-chloro-1,2-diethyl-5-oxopyrazolidin-4-yl)-2-nitrophenoxy]acetate (CID 144704695) is ethyl 2-[4-(3-chloro-1,2-diethyl-5-oxopyrazolidin-4-yl)-2-nitrophenoxy]acetate.
What is the SMILES notation for ethyl 2-[4-(3-chloro-1,2-diethyl-5-oxopyrazolidin-4-yl)-2-nitrophenoxy]acetate?
The canonical SMILES for ethyl 2-[4-(3-chloro-1,2-diethyl-5-oxopyrazolidin-4-yl)-2-nitrophenoxy]acetate is CCOC(=O)COc1ccc(C2C(=O)N(CC)N(CC)C2Cl)cc1[N+](=O)[O-].
What is the InChIKey of ethyl 2-[4-(3-chloro-1,2-diethyl-5-oxopyrazolidin-4-yl)-2-nitrophenoxy]acetate?
The InChIKey is DDTVTOUFSWENGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22ClN3O6/c1-4-19-16(18)15(17(23)20(19)5-2)11-7-8-13(12(9-11)21(24)25)27-10-14(22)26-6-3/h7-9,15-16H,4-6,10H2,1-3H3.
What are the key properties of ethyl 2-[4-(3-chloro-1,2-diethyl-5-oxopyrazolidin-4-yl)-2-nitrophenoxy]acetate?
ethyl 2-[4-(3-chloro-1,2-diethyl-5-oxopyrazolidin-4-yl)-2-nitrophenoxy]acetate has a molecular weight of 399.83 g/mol, XLogP of 2.28, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-(3-chloro-1,2-diethyl-5-oxopyrazolidin-4-yl)-2-nitrophenoxy]acetate is sourced from PubChem (CID 144704695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).