methyl 2-[5-bromo-4-[(E)-(2,5-dioxo-1-prop-2-enylimidazolidin-4-ylidene)methyl]-2-ethoxyphenoxy]acetate

C18H19BrN2O6 — CID 126145312

IUPACmethyl 2-[5-bromo-4-[(E)-(2,5-dioxo-1-prop-2-enylimidazolidin-4-ylidene)methyl]-2-ethoxyphenoxy]acetate
SMILESC=CCN1C(=O)N/C(=C/c2cc(OCC)c(OCC(=O)OC)cc2Br)C1=O
InChIInChI=1S/C18H19BrN2O6/c1-4-6-21-17(23)13(20-18(21)24)7-11-8-14(26-5-2)15(9-12(11)19)27-10-16(22)25-3/h4,7-9H,1,5-6,10H2,2-3H3,(H,20,24)/b13-7+
InChIKeyLIFPGLLVZKUNHX-NTUHNPAUSA-N
MW439.26 g/mol
LogP2.48
Rot. Bonds8

About methyl 2-[5-bromo-4-[(E)-(2,5-dioxo-1-prop-2-enylimidazolidin-4-ylidene)methyl]-2-ethoxyphenoxy]acetate

methyl 2-[5-bromo-4-[(E)-(2,5-dioxo-1-prop-2-enylimidazolidin-4-ylidene)methyl]-2-ethoxyphenoxy]acetate (PubChem CID 126145312) has the molecular formula C18H19BrN2O6 and a molecular weight of 439.26 g/mol. Its IUPAC name is methyl 2-[5-bromo-4-[(E)-(2,5-dioxo-1-prop-2-enylimidazolidin-4-ylidene)methyl]-2-ethoxyphenoxy]acetate.

Molecular Properties

Compound Namemethyl 2-[5-bromo-4-[(E)-(2,5-dioxo-1-prop-2-enylimidazolidin-4-ylidene)methyl]-2-ethoxyphenoxy]acetate
PubChem CID126145312
Molecular FormulaC18H19BrN2O6
Molecular Weight439.26 g/mol
Exact Mass438.04
IUPAC Namemethyl 2-[5-bromo-4-[(E)-(2,5-dioxo-1-prop-2-enylimidazolidin-4-ylidene)methyl]-2-ethoxyphenoxy]acetate
SMILESC=CCN1C(=O)N/C(=C/c2cc(OCC)c(OCC(=O)OC)cc2Br)C1=O
InChIInChI=1S/C18H19BrN2O6/c1-4-6-21-17(23)13(20-18(21)24)7-11-8-14(26-5-2)15(9-12(11)19)27-10-16(22)25-3/h4,7-9H,1,5-6,10H2,2-3H3,(H,20,24)/b13-7+
InChIKeyLIFPGLLVZKUNHX-NTUHNPAUSA-N
XLogP2.48
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.26
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(5E)-5-[[2-bromo-5-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-prop-2-enylimidazolidine-2,4-dione
CID 126130367
(5E)-5-[(2,3-dibromo-5-ethoxy-4-hydroxyphenyl)methylidene]-3-prop-2-enylimidazolidine-2,4-dione
CID 126146955
(5E)-5-[(2-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-3-propylimidazolidine-2,4-dione
CID 126227883
(5E)-5-[(2-bromo-5-ethoxy-4-prop-2-enoxyphenyl)methylidene]-3-[(4-fluorophenyl)methyl]imidazolidine-2,4-dione
CID 126021636
methyl 2-[2-ethoxy-4-[(E)-(1-ethyl-2,5-dioxoimidazolidin-4-ylidene)methyl]phenoxy]acetate
CID 126247792
2-[(4E)-4-[(2-bromo-4,5-diethoxyphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(4-methylphenyl)acetamide
CID 126030684
(5E)-5-[[2-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-3-prop-2-enylimidazolidine-2,4-dione
CID 126144447
methyl 2-[5-bromo-4-[(E)-(2,4-dioxo-3-propan-2-yl-1,3-thiazolidin-5-ylidene)methyl]-2-ethoxyphenoxy]acetate
CID 126029167
methyl 2-[(4Z)-4-[(2-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-5-oxo-2-sulfanylideneimidazolidin-1-yl]acetate
CID 126219026
methyl 2-[5-bromo-4-[(E)-[1-(4-chlorophenyl)-2,5-dioxoimidazolidin-4-ylidene]methyl]-2-methoxyphenoxy]acetate
CID 126181228
2-[(4E)-4-[(2-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(2-methoxyphenyl)acetamide
CID 126241416
5-[(3-ethoxy-4-methoxyphenyl)methylidene]-3-prop-2-enylimidazolidine-2,4-dione
CID 5025593

Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-bromo-4-[(E)-(2,5-dioxo-1-prop-2-enylimidazolidin-4-ylidene)methyl]-2-ethoxyphenoxy]acetate?
The IUPAC name of methyl 2-[5-bromo-4-[(E)-(2,5-dioxo-1-prop-2-enylimidazolidin-4-ylidene)methyl]-2-ethoxyphenoxy]acetate (CID 126145312) is methyl 2-[5-bromo-4-[(E)-(2,5-dioxo-1-prop-2-enylimidazolidin-4-ylidene)methyl]-2-ethoxyphenoxy]acetate.
What is the SMILES notation for methyl 2-[5-bromo-4-[(E)-(2,5-dioxo-1-prop-2-enylimidazolidin-4-ylidene)methyl]-2-ethoxyphenoxy]acetate?
The canonical SMILES for methyl 2-[5-bromo-4-[(E)-(2,5-dioxo-1-prop-2-enylimidazolidin-4-ylidene)methyl]-2-ethoxyphenoxy]acetate is C=CCN1C(=O)N/C(=C/c2cc(OCC)c(OCC(=O)OC)cc2Br)C1=O.
What is the InChIKey of methyl 2-[5-bromo-4-[(E)-(2,5-dioxo-1-prop-2-enylimidazolidin-4-ylidene)methyl]-2-ethoxyphenoxy]acetate?
The InChIKey is LIFPGLLVZKUNHX-NTUHNPAUSA-N. The full InChI is InChI=1S/C18H19BrN2O6/c1-4-6-21-17(23)13(20-18(21)24)7-11-8-14(26-5-2)15(9-12(11)19)27-10-16(22)25-3/h4,7-9H,1,5-6,10H2,2-3H3,(H,20,24)/b13-7+.
What are the key properties of methyl 2-[5-bromo-4-[(E)-(2,5-dioxo-1-prop-2-enylimidazolidin-4-ylidene)methyl]-2-ethoxyphenoxy]acetate?
methyl 2-[5-bromo-4-[(E)-(2,5-dioxo-1-prop-2-enylimidazolidin-4-ylidene)methyl]-2-ethoxyphenoxy]acetate has a molecular weight of 439.26 g/mol, XLogP of 2.48, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[5-bromo-4-[(E)-(2,5-dioxo-1-prop-2-enylimidazolidin-4-ylidene)methyl]-2-ethoxyphenoxy]acetate is sourced from PubChem (CID 126145312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).