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

C23H22IN3O6 — CID 126247445

IUPACmethyl 2-[4-[(E)-[1-[2-(2-ethylanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]-2-iodophenoxy]acetate
SMILESCCc1ccccc1NC(=O)CN1C(=O)N/C(=C/c2ccc(OCC(=O)OC)c(I)c2)C1=O
InChIInChI=1S/C23H22IN3O6/c1-3-15-6-4-5-7-17(15)25-20(28)12-27-22(30)18(26-23(27)31)11-14-8-9-19(16(24)10-14)33-13-21(29)32-2/h4-11H,3,12-13H2,1-2H3,(H,25,28)(H,26,31)/b18-11+
InChIKeyJWILIJHJSPXNNU-WOJGMQOQSA-N
MW563.35 g/mol
LogP2.94
Rot. Bonds8

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

methyl 2-[4-[(E)-[1-[2-(2-ethylanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]-2-iodophenoxy]acetate (PubChem CID 126247445) has the molecular formula C23H22IN3O6 and a molecular weight of 563.35 g/mol. Its IUPAC name is methyl 2-[4-[(E)-[1-[2-(2-ethylanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]-2-iodophenoxy]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[(E)-[1-[2-(2-ethylanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]-2-iodophenoxy]acetate
PubChem CID126247445
Molecular FormulaC23H22IN3O6
Molecular Weight563.35 g/mol
Exact Mass563.06
IUPAC Namemethyl 2-[4-[(E)-[1-[2-(2-ethylanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]-2-iodophenoxy]acetate
SMILESCCc1ccccc1NC(=O)CN1C(=O)N/C(=C/c2ccc(OCC(=O)OC)c(I)c2)C1=O
InChIInChI=1S/C23H22IN3O6/c1-3-15-6-4-5-7-17(15)25-20(28)12-27-22(30)18(26-23(27)31)11-14-8-9-19(16(24)10-14)33-13-21(29)32-2/h4-11H,3,12-13H2,1-2H3,(H,25,28)(H,26,31)/b18-11+
InChIKeyJWILIJHJSPXNNU-WOJGMQOQSA-N
XLogP2.94
TPSA114.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.35
LogP ≤ 52.94
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

ethyl 2-[4-[(E)-[1-[2-(2-ethylanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]-2-iodophenoxy]acetate
CID 126249734
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
2-[(4E)-4-[[4-(2-anilino-2-oxoethoxy)-3-methoxyphenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(2-ethylphenyl)acetamide
CID 126240337
methyl 2-[4-[(E)-(1-ethyl-2,5-dioxoimidazolidin-4-ylidene)methyl]-2-iodophenoxy]acetate
CID 126181341
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-[4-[(E)-[1-[2-(2-ethylanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]acetic acid
CID 126228887
ethyl 2-[2,6-diiodo-4-[(E)-[1-[2-(2-methoxyanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]acetate
CID 126238570
ethyl 2-[2,6-dichloro-4-[(E)-[1-[2-(2-ethylanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]acetate
CID 126254653
2-[(4E)-4-[[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(2-ethylphenyl)acetamide
CID 126250511
2-[(4Z)-4-[[4-[(4-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(2-ethylphenyl)acetamide
CID 126235521

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[(E)-[1-[2-(2-ethylanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]-2-iodophenoxy]acetate?
The IUPAC name of methyl 2-[4-[(E)-[1-[2-(2-ethylanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]-2-iodophenoxy]acetate (CID 126247445) is methyl 2-[4-[(E)-[1-[2-(2-ethylanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]-2-iodophenoxy]acetate.
What is the SMILES notation for methyl 2-[4-[(E)-[1-[2-(2-ethylanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]-2-iodophenoxy]acetate?
The canonical SMILES for methyl 2-[4-[(E)-[1-[2-(2-ethylanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]-2-iodophenoxy]acetate is CCc1ccccc1NC(=O)CN1C(=O)N/C(=C/c2ccc(OCC(=O)OC)c(I)c2)C1=O.
What is the InChIKey of methyl 2-[4-[(E)-[1-[2-(2-ethylanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]-2-iodophenoxy]acetate?
The InChIKey is JWILIJHJSPXNNU-WOJGMQOQSA-N. The full InChI is InChI=1S/C23H22IN3O6/c1-3-15-6-4-5-7-17(15)25-20(28)12-27-22(30)18(26-23(27)31)11-14-8-9-19(16(24)10-14)33-13-21(29)32-2/h4-11H,3,12-13H2,1-2H3,(H,25,28)(H,26,31)/b18-11+.
What are the key properties of methyl 2-[4-[(E)-[1-[2-(2-ethylanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]-2-iodophenoxy]acetate?
methyl 2-[4-[(E)-[1-[2-(2-ethylanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]-2-iodophenoxy]acetate has a molecular weight of 563.35 g/mol, XLogP of 2.94, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[(E)-[1-[2-(2-ethylanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]-2-iodophenoxy]acetate is sourced from PubChem (CID 126247445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).