ethyl 5-[3-[(E)-(2,5-dioxoimidazolidin-4-ylidene)methyl]-4-nitrophenoxy]pentanoate

C17H19N3O7 — CID 70415098

IUPACethyl 5-[3-[(E)-(2,5-dioxoimidazolidin-4-ylidene)methyl]-4-nitrophenoxy]pentanoate
SMILESCCOC(=O)CCCCOc1ccc([N+](=O)[O-])c(/C=C2/NC(=O)NC2=O)c1
InChIInChI=1S/C17H19N3O7/c1-2-26-15(21)5-3-4-8-27-12-6-7-14(20(24)25)11(9-12)10-13-16(22)19-17(23)18-13/h6-7,9-10H,2-5,8H2,1H3,(H2,18,19,22,23)/b13-10+
InChIKeyHKXQWBCNCDWHCP-JLHYYAGUSA-N
MW377.35 g/mol
LogP1.89
Rot. Bonds9

About ethyl 5-[3-[(E)-(2,5-dioxoimidazolidin-4-ylidene)methyl]-4-nitrophenoxy]pentanoate

ethyl 5-[3-[(E)-(2,5-dioxoimidazolidin-4-ylidene)methyl]-4-nitrophenoxy]pentanoate (PubChem CID 70415098) has the molecular formula C17H19N3O7 and a molecular weight of 377.35 g/mol. Its IUPAC name is ethyl 5-[3-[(E)-(2,5-dioxoimidazolidin-4-ylidene)methyl]-4-nitrophenoxy]pentanoate.

Molecular Properties

Compound Nameethyl 5-[3-[(E)-(2,5-dioxoimidazolidin-4-ylidene)methyl]-4-nitrophenoxy]pentanoate
PubChem CID70415098
Molecular FormulaC17H19N3O7
Molecular Weight377.35 g/mol
Exact Mass377.12
IUPAC Nameethyl 5-[3-[(E)-(2,5-dioxoimidazolidin-4-ylidene)methyl]-4-nitrophenoxy]pentanoate
SMILESCCOC(=O)CCCCOc1ccc([N+](=O)[O-])c(/C=C2/NC(=O)NC2=O)c1
InChIInChI=1S/C17H19N3O7/c1-2-26-15(21)5-3-4-8-27-12-6-7-14(20(24)25)11(9-12)10-13-16(22)19-17(23)18-13/h6-7,9-10H,2-5,8H2,1H3,(H2,18,19,22,23)/b13-10+
InChIKeyHKXQWBCNCDWHCP-JLHYYAGUSA-N
XLogP1.89
TPSA136.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.35
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', '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 4-[3-[(E)-(2,5-dioxoimidazolidin-4-ylidene)methyl]-4-nitrophenoxy]butanoate
CID 70414235
5-[3-[(E)-(2,5-dioxoimidazolidin-4-ylidene)methyl]-4-nitrophenoxy]pentanoic acid
CID 70414611
(5E)-5-[[5-(2-ethoxyethoxy)-2-nitrophenyl]methylidene]imidazolidine-2,4-dione
CID 70414385
1-cyclohexyl-3-[3-[3-[(Z)-(2,5-dioxoimidazolidin-4-ylidene)methyl]-4-nitrophenoxy]propyl]urea
CID 19773210
ethyl 4-[3-[(E)-(2,5-dioxoimidazolidin-4-ylidene)methyl]-4-nitrophenyl]piperazine-1-carboxylate
CID 67907027
ethyl 5-[3-[(1-ethoxy-1-oxobutan-2-yl)amino]-4-nitrophenoxy]pentanoate
CID 54237557
ethane;ethyl 4-(4-nitrophenoxy)butanoate
CID 144742944
5-butoxy-2-nitrobenzamide
CID 70418423
ethyl 5-(4-formylphenoxy)pentanoate
CID 91655164
ethyl 6-(4-formyl-2-methoxy-5-nitrophenoxy)hexanoate
CID 126622319
(5Z)-5-[(4-propoxyphenyl)methylidene]imidazolidine-2,4-dione
CID 11253625
ethyl 5-[(2-oxo-1,3-dihydropyrrolo[2,3-b]quinolin-6-yl)oxy]pentanoate
CID 19975660

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[3-[(E)-(2,5-dioxoimidazolidin-4-ylidene)methyl]-4-nitrophenoxy]pentanoate?
The IUPAC name of ethyl 5-[3-[(E)-(2,5-dioxoimidazolidin-4-ylidene)methyl]-4-nitrophenoxy]pentanoate (CID 70415098) is ethyl 5-[3-[(E)-(2,5-dioxoimidazolidin-4-ylidene)methyl]-4-nitrophenoxy]pentanoate.
What is the SMILES notation for ethyl 5-[3-[(E)-(2,5-dioxoimidazolidin-4-ylidene)methyl]-4-nitrophenoxy]pentanoate?
The canonical SMILES for ethyl 5-[3-[(E)-(2,5-dioxoimidazolidin-4-ylidene)methyl]-4-nitrophenoxy]pentanoate is CCOC(=O)CCCCOc1ccc([N+](=O)[O-])c(/C=C2/NC(=O)NC2=O)c1.
What is the InChIKey of ethyl 5-[3-[(E)-(2,5-dioxoimidazolidin-4-ylidene)methyl]-4-nitrophenoxy]pentanoate?
The InChIKey is HKXQWBCNCDWHCP-JLHYYAGUSA-N. The full InChI is InChI=1S/C17H19N3O7/c1-2-26-15(21)5-3-4-8-27-12-6-7-14(20(24)25)11(9-12)10-13-16(22)19-17(23)18-13/h6-7,9-10H,2-5,8H2,1H3,(H2,18,19,22,23)/b13-10+.
What are the key properties of ethyl 5-[3-[(E)-(2,5-dioxoimidazolidin-4-ylidene)methyl]-4-nitrophenoxy]pentanoate?
ethyl 5-[3-[(E)-(2,5-dioxoimidazolidin-4-ylidene)methyl]-4-nitrophenoxy]pentanoate has a molecular weight of 377.35 g/mol, XLogP of 1.89, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[3-[(E)-(2,5-dioxoimidazolidin-4-ylidene)methyl]-4-nitrophenoxy]pentanoate is sourced from PubChem (CID 70415098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).