methyl 2-[4-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]acetate

C15H15BrN2O6 — CID 4008187

IUPACmethyl 2-[4-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]acetate
SMILESCCOc1cc(C=C2NC(=O)N(CC(=O)OC)C2=O)cc(Br)c1O
InChIInChI=1S/C15H15BrN2O6/c1-3-24-11-6-8(4-9(16)13(11)20)5-10-14(21)18(15(22)17-10)7-12(19)23-2/h4-6,20H,3,7H2,1-2H3,(H,17,22)
InChIKeyAAPFQKZWDXMKKC-UHFFFAOYSA-N
MW399.20 g/mol
LogP1.62
Rot. Bonds5

About methyl 2-[4-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]acetate

methyl 2-[4-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]acetate (PubChem CID 4008187) has the molecular formula C15H15BrN2O6 and a molecular weight of 399.20 g/mol. Its IUPAC name is methyl 2-[4-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]acetate
PubChem CID4008187
Molecular FormulaC15H15BrN2O6
Molecular Weight399.20 g/mol
Exact Mass398.01
IUPAC Namemethyl 2-[4-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]acetate
SMILESCCOc1cc(C=C2NC(=O)N(CC(=O)OC)C2=O)cc(Br)c1O
InChIInChI=1S/C15H15BrN2O6/c1-3-24-11-6-8(4-9(16)13(11)20)5-10-14(21)18(15(22)17-10)7-12(19)23-2/h4-6,20H,3,7H2,1-2H3,(H,17,22)
InChIKeyAAPFQKZWDXMKKC-UHFFFAOYSA-N
XLogP1.62
TPSA105.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.20
LogP ≤ 51.62
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'}

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Related Compounds

methyl 2-[(4Z)-4-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-5-oxo-2-sulfanylideneimidazolidin-1-yl]acetate
CID 126217817
methyl 2-[(4E)-4-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]acetate
CID 6490196
(5E)-5-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-3-ethylimidazolidine-2,4-dione
CID 126251195
5-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]imidazolidine-2,4-dione
CID 3938732
methyl 2-[4-[[3-bromo-4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]acetate
CID 3592497
methyl 2-[(4Z)-4-[(2-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-5-oxo-2-sulfanylideneimidazolidin-1-yl]acetate
CID 126219026
methyl 2-[4-[(3-ethoxy-4-phenylmethoxy-5-prop-2-enylphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]acetate
CID 3931279
2-[(4E)-4-[(3-bromo-4,5-diethoxyphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(2-ethylphenyl)acetamide
CID 126250583
methyl 2-[2-ethoxy-4-[(E)-(1-ethyl-2,5-dioxoimidazolidin-4-ylidene)methyl]phenoxy]acetate
CID 126247792
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-[4-[(3-ethoxy-4-hydroxy-5-iodophenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(3-methylphenyl)acetamide
CID 3689113
5-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-3-[(4-chlorophenyl)methyl]imidazolidine-2,4-dione
CID 2910780

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]acetate?
The IUPAC name of methyl 2-[4-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]acetate (CID 4008187) is methyl 2-[4-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]acetate.
What is the SMILES notation for methyl 2-[4-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]acetate?
The canonical SMILES for methyl 2-[4-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]acetate is CCOc1cc(C=C2NC(=O)N(CC(=O)OC)C2=O)cc(Br)c1O.
What is the InChIKey of methyl 2-[4-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]acetate?
The InChIKey is AAPFQKZWDXMKKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BrN2O6/c1-3-24-11-6-8(4-9(16)13(11)20)5-10-14(21)18(15(22)17-10)7-12(19)23-2/h4-6,20H,3,7H2,1-2H3,(H,17,22).
What are the key properties of methyl 2-[4-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]acetate?
methyl 2-[4-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]acetate has a molecular weight of 399.20 g/mol, XLogP of 1.62, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]acetate is sourced from PubChem (CID 4008187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).