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

C24H24IN3O6 — CID 126249734

IUPACethyl 2-[4-[(E)-[1-[2-(2-ethylanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]-2-iodophenoxy]acetate
SMILESCCOC(=O)COc1ccc(/C=C2/NC(=O)N(CC(=O)Nc3ccccc3CC)C2=O)cc1I
InChIInChI=1S/C24H24IN3O6/c1-3-16-7-5-6-8-18(16)26-21(29)13-28-23(31)19(27-24(28)32)12-15-9-10-20(17(25)11-15)34-14-22(30)33-4-2/h5-12H,3-4,13-14H2,1-2H3,(H,26,29)(H,27,32)/b19-12+
InChIKeySKEOSDXRQIMMFR-XDHOZWIPSA-N
MW577.38 g/mol
LogP3.33
Rot. Bonds9

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

ethyl 2-[4-[(E)-[1-[2-(2-ethylanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]-2-iodophenoxy]acetate (PubChem CID 126249734) has the molecular formula C24H24IN3O6 and a molecular weight of 577.38 g/mol. Its IUPAC name is ethyl 2-[4-[(E)-[1-[2-(2-ethylanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]-2-iodophenoxy]acetate.

Molecular Properties

Compound Nameethyl 2-[4-[(E)-[1-[2-(2-ethylanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]-2-iodophenoxy]acetate
PubChem CID126249734
Molecular FormulaC24H24IN3O6
Molecular Weight577.38 g/mol
Exact Mass577.07
IUPAC Nameethyl 2-[4-[(E)-[1-[2-(2-ethylanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]-2-iodophenoxy]acetate
SMILESCCOC(=O)COc1ccc(/C=C2/NC(=O)N(CC(=O)Nc3ccccc3CC)C2=O)cc1I
InChIInChI=1S/C24H24IN3O6/c1-3-16-7-5-6-8-18(16)26-21(29)13-28-23(31)19(27-24(28)32)12-15-9-10-20(17(25)11-15)34-14-22(30)33-4-2/h5-12H,3-4,13-14H2,1-2H3,(H,26,29)(H,27,32)/b19-12+
InChIKeySKEOSDXRQIMMFR-XDHOZWIPSA-N
XLogP3.33
TPSA114.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500577.38
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[4-[(E)-[1-[2-(2-ethylanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]-2-iodophenoxy]acetate
CID 126247445
methyl 2-[4-[(E)-[1-[2-(2-ethylanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]-2-methoxyphenoxy]acetate
CID 126238328
4-[[4-[(E)-[1-[2-(2-ethylanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]-2-iodophenoxy]methyl]benzoic acid
CID 126245172
N-(2-ethylphenyl)-2-[(4E)-4-[[3-iodo-4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]acetamide
CID 126243475
ethyl 2-[2,6-dichloro-4-[(E)-[1-[2-(2-ethylanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]acetate
CID 126254653
ethyl 2-[2,6-diiodo-4-[(E)-[1-[2-(2-methoxyanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]acetate
CID 126238570
2-[(4E)-4-[[4-(2-anilino-2-oxoethoxy)-3-methoxyphenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(2-ethylphenyl)acetamide
CID 126240337
2-[(4E)-4-[[3-bromo-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(2-ethylphenyl)acetamide
CID 126241298
2-[(4E)-4-[[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(2-ethylphenyl)acetamide
CID 126250511
methyl 2-[4-[(E)-(1-ethyl-2,5-dioxoimidazolidin-4-ylidene)methyl]-2-iodophenoxy]acetate
CID 126181341
2-[4-[(E)-[1-[2-(2-ethylanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]acetic acid
CID 126228887
2-[(4E)-4-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(2-ethylphenyl)acetamide
CID 126236347

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[(E)-[1-[2-(2-ethylanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]-2-iodophenoxy]acetate?
The IUPAC name of ethyl 2-[4-[(E)-[1-[2-(2-ethylanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]-2-iodophenoxy]acetate (CID 126249734) is ethyl 2-[4-[(E)-[1-[2-(2-ethylanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]-2-iodophenoxy]acetate.
What is the SMILES notation for ethyl 2-[4-[(E)-[1-[2-(2-ethylanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]-2-iodophenoxy]acetate?
The canonical SMILES for ethyl 2-[4-[(E)-[1-[2-(2-ethylanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]-2-iodophenoxy]acetate is CCOC(=O)COc1ccc(/C=C2/NC(=O)N(CC(=O)Nc3ccccc3CC)C2=O)cc1I.
What is the InChIKey of ethyl 2-[4-[(E)-[1-[2-(2-ethylanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]-2-iodophenoxy]acetate?
The InChIKey is SKEOSDXRQIMMFR-XDHOZWIPSA-N. The full InChI is InChI=1S/C24H24IN3O6/c1-3-16-7-5-6-8-18(16)26-21(29)13-28-23(31)19(27-24(28)32)12-15-9-10-20(17(25)11-15)34-14-22(30)33-4-2/h5-12H,3-4,13-14H2,1-2H3,(H,26,29)(H,27,32)/b19-12+.
What are the key properties of ethyl 2-[4-[(E)-[1-[2-(2-ethylanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]-2-iodophenoxy]acetate?
ethyl 2-[4-[(E)-[1-[2-(2-ethylanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]-2-iodophenoxy]acetate has a molecular weight of 577.38 g/mol, XLogP of 3.33, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[(E)-[1-[2-(2-ethylanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]-2-iodophenoxy]acetate is sourced from PubChem (CID 126249734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).