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

C16H17N3O7 — CID 70414235

IUPACethyl 4-[3-[(E)-(2,5-dioxoimidazolidin-4-ylidene)methyl]-4-nitrophenoxy]butanoate
SMILESCCOC(=O)CCCOc1ccc([N+](=O)[O-])c(/C=C2/NC(=O)NC2=O)c1
InChIInChI=1S/C16H17N3O7/c1-2-25-14(20)4-3-7-26-11-5-6-13(19(23)24)10(8-11)9-12-15(21)18-16(22)17-12/h5-6,8-9H,2-4,7H2,1H3,(H2,17,18,21,22)/b12-9+
InChIKeyWOLPRWASQDONPC-FMIVXFBMSA-N
MW363.33 g/mol
LogP1.50
Rot. Bonds8

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

ethyl 4-[3-[(E)-(2,5-dioxoimidazolidin-4-ylidene)methyl]-4-nitrophenoxy]butanoate (PubChem CID 70414235) has the molecular formula C16H17N3O7 and a molecular weight of 363.33 g/mol. Its IUPAC name is ethyl 4-[3-[(E)-(2,5-dioxoimidazolidin-4-ylidene)methyl]-4-nitrophenoxy]butanoate.

Molecular Properties

Compound Nameethyl 4-[3-[(E)-(2,5-dioxoimidazolidin-4-ylidene)methyl]-4-nitrophenoxy]butanoate
PubChem CID70414235
Molecular FormulaC16H17N3O7
Molecular Weight363.33 g/mol
Exact Mass363.11
IUPAC Nameethyl 4-[3-[(E)-(2,5-dioxoimidazolidin-4-ylidene)methyl]-4-nitrophenoxy]butanoate
SMILESCCOC(=O)CCCOc1ccc([N+](=O)[O-])c(/C=C2/NC(=O)NC2=O)c1
InChIInChI=1S/C16H17N3O7/c1-2-25-14(20)4-3-7-26-11-5-6-13(19(23)24)10(8-11)9-12-15(21)18-16(22)17-12/h5-6,8-9H,2-4,7H2,1H3,(H2,17,18,21,22)/b12-9+
InChIKeyWOLPRWASQDONPC-FMIVXFBMSA-N
XLogP1.50
TPSA136.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.33
LogP ≤ 51.50
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 5-[3-[(E)-(2,5-dioxoimidazolidin-4-ylidene)methyl]-4-nitrophenoxy]pentanoate
CID 70415098
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
ethane;ethyl 4-(4-nitrophenoxy)butanoate
CID 144742944
5-butoxy-2-nitrobenzamide
CID 70418423
ethyl 5-[3-[(1-ethoxy-1-oxobutan-2-yl)amino]-4-nitrophenoxy]pentanoate
CID 54237557
ethyl 4-(4-formyl-3-hydroxyphenoxy)butanoate
CID 19603738
ethyl 4-[3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]phenoxy]butanoate
CID 168599498
(5Z)-5-[(4-propoxyphenyl)methylidene]imidazolidine-2,4-dione
CID 11253625
4-[3-[[[4-(2-ethoxy-2-oxoethyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]-4-nitrophenoxy]butanoic acid
CID 168623364

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-[(E)-(2,5-dioxoimidazolidin-4-ylidene)methyl]-4-nitrophenoxy]butanoate?
The IUPAC name of ethyl 4-[3-[(E)-(2,5-dioxoimidazolidin-4-ylidene)methyl]-4-nitrophenoxy]butanoate (CID 70414235) is ethyl 4-[3-[(E)-(2,5-dioxoimidazolidin-4-ylidene)methyl]-4-nitrophenoxy]butanoate.
What is the SMILES notation for ethyl 4-[3-[(E)-(2,5-dioxoimidazolidin-4-ylidene)methyl]-4-nitrophenoxy]butanoate?
The canonical SMILES for ethyl 4-[3-[(E)-(2,5-dioxoimidazolidin-4-ylidene)methyl]-4-nitrophenoxy]butanoate is CCOC(=O)CCCOc1ccc([N+](=O)[O-])c(/C=C2/NC(=O)NC2=O)c1.
What is the InChIKey of ethyl 4-[3-[(E)-(2,5-dioxoimidazolidin-4-ylidene)methyl]-4-nitrophenoxy]butanoate?
The InChIKey is WOLPRWASQDONPC-FMIVXFBMSA-N. The full InChI is InChI=1S/C16H17N3O7/c1-2-25-14(20)4-3-7-26-11-5-6-13(19(23)24)10(8-11)9-12-15(21)18-16(22)17-12/h5-6,8-9H,2-4,7H2,1H3,(H2,17,18,21,22)/b12-9+.
What are the key properties of ethyl 4-[3-[(E)-(2,5-dioxoimidazolidin-4-ylidene)methyl]-4-nitrophenoxy]butanoate?
ethyl 4-[3-[(E)-(2,5-dioxoimidazolidin-4-ylidene)methyl]-4-nitrophenoxy]butanoate has a molecular weight of 363.33 g/mol, XLogP of 1.50, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-[(E)-(2,5-dioxoimidazolidin-4-ylidene)methyl]-4-nitrophenoxy]butanoate is sourced from PubChem (CID 70414235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).