ethyl 2-[2-bromo-6-chloro-4-[(E)-(2,5-dioxo-1-propylimidazolidin-4-ylidene)methyl]phenoxy]acetate

C17H18BrClN2O5 — CID 126254959

IUPACethyl 2-[2-bromo-6-chloro-4-[(E)-(2,5-dioxo-1-propylimidazolidin-4-ylidene)methyl]phenoxy]acetate
SMILESCCCN1C(=O)N/C(=C/c2cc(Cl)c(OCC(=O)OCC)c(Br)c2)C1=O
InChIInChI=1S/C17H18BrClN2O5/c1-3-5-21-16(23)13(20-17(21)24)8-10-6-11(18)15(12(19)7-10)26-9-14(22)25-4-2/h6-8H,3-5,9H2,1-2H3,(H,20,24)/b13-8+
InChIKeyQMUKMYGAYRPPIW-MDWZMJQESA-N
MW445.70 g/mol
LogP3.35
Rot. Bonds7

About ethyl 2-[2-bromo-6-chloro-4-[(E)-(2,5-dioxo-1-propylimidazolidin-4-ylidene)methyl]phenoxy]acetate

ethyl 2-[2-bromo-6-chloro-4-[(E)-(2,5-dioxo-1-propylimidazolidin-4-ylidene)methyl]phenoxy]acetate (PubChem CID 126254959) has the molecular formula C17H18BrClN2O5 and a molecular weight of 445.70 g/mol. Its IUPAC name is ethyl 2-[2-bromo-6-chloro-4-[(E)-(2,5-dioxo-1-propylimidazolidin-4-ylidene)methyl]phenoxy]acetate.

Molecular Properties

Compound Nameethyl 2-[2-bromo-6-chloro-4-[(E)-(2,5-dioxo-1-propylimidazolidin-4-ylidene)methyl]phenoxy]acetate
PubChem CID126254959
Molecular FormulaC17H18BrClN2O5
Molecular Weight445.70 g/mol
Exact Mass444.01
IUPAC Nameethyl 2-[2-bromo-6-chloro-4-[(E)-(2,5-dioxo-1-propylimidazolidin-4-ylidene)methyl]phenoxy]acetate
SMILESCCCN1C(=O)N/C(=C/c2cc(Cl)c(OCC(=O)OCC)c(Br)c2)C1=O
InChIInChI=1S/C17H18BrClN2O5/c1-3-5-21-16(23)13(20-17(21)24)8-10-6-11(18)15(12(19)7-10)26-9-14(22)25-4-2/h6-8H,3-5,9H2,1-2H3,(H,20,24)/b13-8+
InChIKeyQMUKMYGAYRPPIW-MDWZMJQESA-N
XLogP3.35
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.70
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl 2-[2-bromo-6-chloro-4-[(E)-(2,5-dioxo-1-propylimidazolidin-4-ylidene)methyl]phenoxy]acetate with MolForge

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Related Compounds

ethyl 2-[2-chloro-4-[(E)-(1-ethyl-2,5-dioxoimidazolidin-4-ylidene)methyl]-6-methoxyphenoxy]acetate
CID 126248103
2-[2,6-dichloro-4-[(E)-(2,5-dioxo-1-propylimidazolidin-4-ylidene)methyl]phenoxy]acetic acid
CID 126246549
methyl 2-[2-chloro-4-[(E)-(2,5-dioxo-1-propylimidazolidin-4-ylidene)methyl]-6-ethoxyphenoxy]acetate
CID 126243149
(5E)-5-[(3,5-dichloro-4-ethoxyphenyl)methylidene]-3-propylimidazolidine-2,4-dione
CID 126242522
ethyl 2-[2-bromo-6-chloro-4-[(E)-[1-[2-(2-methoxyanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]acetate
CID 126254916
(5E)-5-[(3-bromo-5-chloro-4-phenylmethoxyphenyl)methylidene]-3-propylimidazolidine-2,4-dione
CID 126241505
ethyl 2-[2,6-dichloro-4-[[1-[(4-fluorophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]acetate
CID 2930068
methyl 2-[4-[(E)-(1-benzyl-2,5-dioxoimidazolidin-4-ylidene)methyl]-2-bromo-6-chlorophenoxy]acetate
CID 126238997
ethyl 2-[4-[[1-[(4-bromophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]-2-chloro-6-ethoxyphenoxy]acetate
CID 3421212
methyl 2-[2-bromo-6-chloro-4-[(E)-[1-[(4-fluorophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]acetate
CID 126020314
ethyl 2-[2,6-dibromo-4-[(E)-[1-(4-chlorophenyl)-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]acetate
CID 126180679
ethyl 2-[2,6-dichloro-4-[(E)-[1-[(3-methylphenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]acetate
CID 126240780

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-bromo-6-chloro-4-[(E)-(2,5-dioxo-1-propylimidazolidin-4-ylidene)methyl]phenoxy]acetate?
The IUPAC name of ethyl 2-[2-bromo-6-chloro-4-[(E)-(2,5-dioxo-1-propylimidazolidin-4-ylidene)methyl]phenoxy]acetate (CID 126254959) is ethyl 2-[2-bromo-6-chloro-4-[(E)-(2,5-dioxo-1-propylimidazolidin-4-ylidene)methyl]phenoxy]acetate.
What is the SMILES notation for ethyl 2-[2-bromo-6-chloro-4-[(E)-(2,5-dioxo-1-propylimidazolidin-4-ylidene)methyl]phenoxy]acetate?
The canonical SMILES for ethyl 2-[2-bromo-6-chloro-4-[(E)-(2,5-dioxo-1-propylimidazolidin-4-ylidene)methyl]phenoxy]acetate is CCCN1C(=O)N/C(=C/c2cc(Cl)c(OCC(=O)OCC)c(Br)c2)C1=O.
What is the InChIKey of ethyl 2-[2-bromo-6-chloro-4-[(E)-(2,5-dioxo-1-propylimidazolidin-4-ylidene)methyl]phenoxy]acetate?
The InChIKey is QMUKMYGAYRPPIW-MDWZMJQESA-N. The full InChI is InChI=1S/C17H18BrClN2O5/c1-3-5-21-16(23)13(20-17(21)24)8-10-6-11(18)15(12(19)7-10)26-9-14(22)25-4-2/h6-8H,3-5,9H2,1-2H3,(H,20,24)/b13-8+.
What are the key properties of ethyl 2-[2-bromo-6-chloro-4-[(E)-(2,5-dioxo-1-propylimidazolidin-4-ylidene)methyl]phenoxy]acetate?
ethyl 2-[2-bromo-6-chloro-4-[(E)-(2,5-dioxo-1-propylimidazolidin-4-ylidene)methyl]phenoxy]acetate has a molecular weight of 445.70 g/mol, XLogP of 3.35, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-bromo-6-chloro-4-[(E)-(2,5-dioxo-1-propylimidazolidin-4-ylidene)methyl]phenoxy]acetate is sourced from PubChem (CID 126254959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).