ethyl 2-[2-bromo-4-[(E)-(2,5-dioxoimidazolidin-4-ylidene)methyl]-6-ethoxyphenoxy]acetate

C16H17BrN2O6 — CID 6163934

IUPACethyl 2-[2-bromo-4-[(E)-(2,5-dioxoimidazolidin-4-ylidene)methyl]-6-ethoxyphenoxy]acetate
SMILESCCOC(=O)COc1c(Br)cc(/C=C2/NC(=O)NC2=O)cc1OCC
InChIInChI=1S/C16H17BrN2O6/c1-3-23-12-7-9(6-11-15(21)19-16(22)18-11)5-10(17)14(12)25-8-13(20)24-4-2/h5-7H,3-4,8H2,1-2H3,(H2,18,19,21,22)/b11-6+
InChIKeyLENCNJIYTVRHDS-IZZDOVSWSA-N
MW413.22 g/mol
LogP1.97
Rot. Bonds7

About ethyl 2-[2-bromo-4-[(E)-(2,5-dioxoimidazolidin-4-ylidene)methyl]-6-ethoxyphenoxy]acetate

ethyl 2-[2-bromo-4-[(E)-(2,5-dioxoimidazolidin-4-ylidene)methyl]-6-ethoxyphenoxy]acetate (PubChem CID 6163934) has the molecular formula C16H17BrN2O6 and a molecular weight of 413.22 g/mol. Its IUPAC name is ethyl 2-[2-bromo-4-[(E)-(2,5-dioxoimidazolidin-4-ylidene)methyl]-6-ethoxyphenoxy]acetate.

Molecular Properties

Compound Nameethyl 2-[2-bromo-4-[(E)-(2,5-dioxoimidazolidin-4-ylidene)methyl]-6-ethoxyphenoxy]acetate
PubChem CID6163934
Molecular FormulaC16H17BrN2O6
Molecular Weight413.22 g/mol
Exact Mass412.03
IUPAC Nameethyl 2-[2-bromo-4-[(E)-(2,5-dioxoimidazolidin-4-ylidene)methyl]-6-ethoxyphenoxy]acetate
SMILESCCOC(=O)COc1c(Br)cc(/C=C2/NC(=O)NC2=O)cc1OCC
InChIInChI=1S/C16H17BrN2O6/c1-3-23-12-7-9(6-11-15(21)19-16(22)18-11)5-10(17)14(12)25-8-13(20)24-4-2/h5-7H,3-4,8H2,1-2H3,(H2,18,19,21,22)/b11-6+
InChIKeyLENCNJIYTVRHDS-IZZDOVSWSA-N
XLogP1.97
TPSA102.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.22
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze ethyl 2-[2-bromo-4-[(E)-(2,5-dioxoimidazolidin-4-ylidene)methyl]-6-ethoxyphenoxy]acetate with MolForge

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Related Compounds

(5E)-5-[(3-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)methylidene]imidazolidine-2,4-dione
CID 5293272
5-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]imidazolidine-2,4-dione
CID 3938732
4-[[2-bromo-4-[(E)-(2,5-dioxoimidazolidin-4-ylidene)methyl]-6-ethoxyphenoxy]methyl]benzoic acid
CID 1334608
(5Z)-5-[(3-bromo-4,5-diethoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 2415326
ethyl 2-[2-bromo-6-ethoxy-4-[(1-methyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]phenoxy]acetate
CID 3797432
ethyl 2-[2-bromo-6-ethoxy-4-(hydroxyiminomethyl)phenoxy]acetate
CID 57361037
2-[4-[(Z)-(2,5-dioxoimidazolidin-4-ylidene)methyl]-2-ethoxyphenoxy]acetamide
CID 697071
N-(2-bromo-4,5-dimethylphenyl)-2-[2-bromo-6-ethoxy-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]acetamide
CID 126012123
ethyl 2-[2-bromo-6-ethoxy-4-[(E)-[2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate
CID 137051182
2-[2-bromo-6-ethoxy-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]-N-phenylacetamide
CID 1290359
ethyl 2-[2-bromo-6-ethoxy-4-[(E)-[1-[2-(2-methoxyanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]acetate
CID 126235533
2-[2-bromo-4-[(E)-(2,5-dioxoimidazolidin-4-ylidene)methyl]-6-methoxyphenoxy]acetonitrile
CID 7028523

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-bromo-4-[(E)-(2,5-dioxoimidazolidin-4-ylidene)methyl]-6-ethoxyphenoxy]acetate?
The IUPAC name of ethyl 2-[2-bromo-4-[(E)-(2,5-dioxoimidazolidin-4-ylidene)methyl]-6-ethoxyphenoxy]acetate (CID 6163934) is ethyl 2-[2-bromo-4-[(E)-(2,5-dioxoimidazolidin-4-ylidene)methyl]-6-ethoxyphenoxy]acetate.
What is the SMILES notation for ethyl 2-[2-bromo-4-[(E)-(2,5-dioxoimidazolidin-4-ylidene)methyl]-6-ethoxyphenoxy]acetate?
The canonical SMILES for ethyl 2-[2-bromo-4-[(E)-(2,5-dioxoimidazolidin-4-ylidene)methyl]-6-ethoxyphenoxy]acetate is CCOC(=O)COc1c(Br)cc(/C=C2/NC(=O)NC2=O)cc1OCC.
What is the InChIKey of ethyl 2-[2-bromo-4-[(E)-(2,5-dioxoimidazolidin-4-ylidene)methyl]-6-ethoxyphenoxy]acetate?
The InChIKey is LENCNJIYTVRHDS-IZZDOVSWSA-N. The full InChI is InChI=1S/C16H17BrN2O6/c1-3-23-12-7-9(6-11-15(21)19-16(22)18-11)5-10(17)14(12)25-8-13(20)24-4-2/h5-7H,3-4,8H2,1-2H3,(H2,18,19,21,22)/b11-6+.
What are the key properties of ethyl 2-[2-bromo-4-[(E)-(2,5-dioxoimidazolidin-4-ylidene)methyl]-6-ethoxyphenoxy]acetate?
ethyl 2-[2-bromo-4-[(E)-(2,5-dioxoimidazolidin-4-ylidene)methyl]-6-ethoxyphenoxy]acetate has a molecular weight of 413.22 g/mol, XLogP of 1.97, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-bromo-4-[(E)-(2,5-dioxoimidazolidin-4-ylidene)methyl]-6-ethoxyphenoxy]acetate is sourced from PubChem (CID 6163934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).