methyl 2-[4-[(E)-(1-ethyl-2,5-dioxoimidazolidin-4-ylidene)methyl]-2-iodophenoxy]acetate

C15H15IN2O5 — CID 126181341

IUPACmethyl 2-[4-[(E)-(1-ethyl-2,5-dioxoimidazolidin-4-ylidene)methyl]-2-iodophenoxy]acetate
SMILESCCN1C(=O)N/C(=C/c2ccc(OCC(=O)OC)c(I)c2)C1=O
InChIInChI=1S/C15H15IN2O5/c1-3-18-14(20)11(17-15(18)21)7-9-4-5-12(10(16)6-9)23-8-13(19)22-2/h4-7H,3,8H2,1-2H3,(H,17,21)/b11-7+
InChIKeyYYNBLTVZVBVAML-YRNVUSSQSA-N
MW430.20 g/mol
LogP1.76
Rot. Bonds5

About methyl 2-[4-[(E)-(1-ethyl-2,5-dioxoimidazolidin-4-ylidene)methyl]-2-iodophenoxy]acetate

methyl 2-[4-[(E)-(1-ethyl-2,5-dioxoimidazolidin-4-ylidene)methyl]-2-iodophenoxy]acetate (PubChem CID 126181341) has the molecular formula C15H15IN2O5 and a molecular weight of 430.20 g/mol. Its IUPAC name is methyl 2-[4-[(E)-(1-ethyl-2,5-dioxoimidazolidin-4-ylidene)methyl]-2-iodophenoxy]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[(E)-(1-ethyl-2,5-dioxoimidazolidin-4-ylidene)methyl]-2-iodophenoxy]acetate
PubChem CID126181341
Molecular FormulaC15H15IN2O5
Molecular Weight430.20 g/mol
Exact Mass430.00
IUPAC Namemethyl 2-[4-[(E)-(1-ethyl-2,5-dioxoimidazolidin-4-ylidene)methyl]-2-iodophenoxy]acetate
SMILESCCN1C(=O)N/C(=C/c2ccc(OCC(=O)OC)c(I)c2)C1=O
InChIInChI=1S/C15H15IN2O5/c1-3-18-14(20)11(17-15(18)21)7-9-4-5-12(10(16)6-9)23-8-13(19)22-2/h4-7H,3,8H2,1-2H3,(H,17,21)/b11-7+
InChIKeyYYNBLTVZVBVAML-YRNVUSSQSA-N
XLogP1.76
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.20
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[2-ethoxy-4-[(E)-(1-ethyl-2,5-dioxoimidazolidin-4-ylidene)methyl]phenoxy]acetate
CID 126247792
methyl 2-[4-[(E)-(1-ethyl-2,5-dioxoimidazolidin-4-ylidene)methyl]-2-iodo-6-methoxyphenoxy]acetate
CID 126237843
methyl 2-[4-[(E)-(1-ethyl-2,5-dioxoimidazolidin-4-ylidene)methyl]phenoxy]acetate
CID 126251500
methyl 2-[4-[(E)-[1-[2-(2-ethylanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]-2-iodophenoxy]acetate
CID 126247445
methyl 2-[4-[(E)-[1-(4-chlorophenyl)-2,5-dioxoimidazolidin-4-ylidene]methyl]-2-iodophenoxy]acetate
CID 126180284
(5E)-3-ethyl-5-[[3-iodo-4-[(4-methylphenyl)methoxy]phenyl]methylidene]imidazolidine-2,4-dione
CID 126179288
(5E)-3-ethyl-5-[[4-[(4-fluorophenyl)methoxy]-3-iodophenyl]methylidene]imidazolidine-2,4-dione
CID 126227626
methyl 2-[2-ethoxy-4-[(Z)-(1-ethyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]phenoxy]acetate
CID 126011656
ethyl 2-[4-[(E)-[1-[2-(2-ethylanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]-2-iodophenoxy]acetate
CID 126249734
(5E)-3-ethyl-5-[[4-[(3-fluorophenyl)methoxy]-3-iodophenyl]methylidene]imidazolidine-2,4-dione
CID 126256171
(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-3-ethylimidazolidine-2,4-dione
CID 5426863
methyl 2-[2-ethoxy-4-[(E)-[1-[(4-methylphenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]acetate
CID 126248533

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[(E)-(1-ethyl-2,5-dioxoimidazolidin-4-ylidene)methyl]-2-iodophenoxy]acetate?
The IUPAC name of methyl 2-[4-[(E)-(1-ethyl-2,5-dioxoimidazolidin-4-ylidene)methyl]-2-iodophenoxy]acetate (CID 126181341) is methyl 2-[4-[(E)-(1-ethyl-2,5-dioxoimidazolidin-4-ylidene)methyl]-2-iodophenoxy]acetate.
What is the SMILES notation for methyl 2-[4-[(E)-(1-ethyl-2,5-dioxoimidazolidin-4-ylidene)methyl]-2-iodophenoxy]acetate?
The canonical SMILES for methyl 2-[4-[(E)-(1-ethyl-2,5-dioxoimidazolidin-4-ylidene)methyl]-2-iodophenoxy]acetate is CCN1C(=O)N/C(=C/c2ccc(OCC(=O)OC)c(I)c2)C1=O.
What is the InChIKey of methyl 2-[4-[(E)-(1-ethyl-2,5-dioxoimidazolidin-4-ylidene)methyl]-2-iodophenoxy]acetate?
The InChIKey is YYNBLTVZVBVAML-YRNVUSSQSA-N. The full InChI is InChI=1S/C15H15IN2O5/c1-3-18-14(20)11(17-15(18)21)7-9-4-5-12(10(16)6-9)23-8-13(19)22-2/h4-7H,3,8H2,1-2H3,(H,17,21)/b11-7+.
What are the key properties of methyl 2-[4-[(E)-(1-ethyl-2,5-dioxoimidazolidin-4-ylidene)methyl]-2-iodophenoxy]acetate?
methyl 2-[4-[(E)-(1-ethyl-2,5-dioxoimidazolidin-4-ylidene)methyl]-2-iodophenoxy]acetate has a molecular weight of 430.20 g/mol, XLogP of 1.76, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[(E)-(1-ethyl-2,5-dioxoimidazolidin-4-ylidene)methyl]-2-iodophenoxy]acetate is sourced from PubChem (CID 126181341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).