2-[4-[(E)-[1-(3-chlorophenyl)-2,5-dioxoimidazolidin-4-ylidene]methyl]-2-ethoxy-6-iodophenoxy]-N-(4-methylphenyl)acetamide

C27H23ClIN3O5 — CID 126074989

IUPAC2-[4-[(E)-[1-(3-chlorophenyl)-2,5-dioxoimidazolidin-4-ylidene]methyl]-2-ethoxy-6-iodophenoxy]-N-(4-methylphenyl)acetamide
SMILESCCOc1cc(/C=C2/NC(=O)N(c3cccc(Cl)c3)C2=O)cc(I)c1OCC(=O)Nc1ccc(C)cc1
InChIInChI=1S/C27H23ClIN3O5/c1-3-36-23-13-17(12-22-26(34)32(27(35)31-22)20-6-4-5-18(28)14-20)11-21(29)25(23)37-15-24(33)30-19-9-7-16(2)8-10-19/h4-14H,3,15H2,1-2H3,(H,30,33)(H,31,35)/b22-12+
InChIKeyUKJHVDKXWXMIKD-WSDLNYQXSA-N
MW631.85 g/mol
LogP5.77
Rot. Bonds8

About 2-[4-[(E)-[1-(3-chlorophenyl)-2,5-dioxoimidazolidin-4-ylidene]methyl]-2-ethoxy-6-iodophenoxy]-N-(4-methylphenyl)acetamide

2-[4-[(E)-[1-(3-chlorophenyl)-2,5-dioxoimidazolidin-4-ylidene]methyl]-2-ethoxy-6-iodophenoxy]-N-(4-methylphenyl)acetamide (PubChem CID 126074989) has the molecular formula C27H23ClIN3O5 and a molecular weight of 631.85 g/mol. Its IUPAC name is 2-[4-[(E)-[1-(3-chlorophenyl)-2,5-dioxoimidazolidin-4-ylidene]methyl]-2-ethoxy-6-iodophenoxy]-N-(4-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[4-[(E)-[1-(3-chlorophenyl)-2,5-dioxoimidazolidin-4-ylidene]methyl]-2-ethoxy-6-iodophenoxy]-N-(4-methylphenyl)acetamide
PubChem CID126074989
Molecular FormulaC27H23ClIN3O5
Molecular Weight631.85 g/mol
Exact Mass631.04
IUPAC Name2-[4-[(E)-[1-(3-chlorophenyl)-2,5-dioxoimidazolidin-4-ylidene]methyl]-2-ethoxy-6-iodophenoxy]-N-(4-methylphenyl)acetamide
SMILESCCOc1cc(/C=C2/NC(=O)N(c3cccc(Cl)c3)C2=O)cc(I)c1OCC(=O)Nc1ccc(C)cc1
InChIInChI=1S/C27H23ClIN3O5/c1-3-36-23-13-17(12-22-26(34)32(27(35)31-22)20-6-4-5-18(28)14-20)11-21(29)25(23)37-15-24(33)30-19-9-7-16(2)8-10-19/h4-14H,3,15H2,1-2H3,(H,30,33)(H,31,35)/b22-12+
InChIKeyUKJHVDKXWXMIKD-WSDLNYQXSA-N
XLogP5.77
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.85
LogP ≤ 55.77
H-Bond Donors ≤ 52
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

2-[2-bromo-4-[(E)-[1-(3-chlorophenyl)-2,5-dioxoimidazolidin-4-ylidene]methyl]-6-ethoxyphenoxy]-N-(4-fluorophenyl)acetamide
CID 126078347
(5E)-3-(3-chlorophenyl)-5-[[3-ethoxy-5-iodo-4-[(3-methylphenyl)methoxy]phenyl]methylidene]imidazolidine-2,4-dione
CID 126071686
N-(2-chlorophenyl)-2-[4-[(E)-[1-(3-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-ethoxy-6-iodophenoxy]acetamide
CID 126276162
4-[[4-[(E)-[1-(3-chlorophenyl)-2,5-dioxoimidazolidin-4-ylidene]methyl]-2-ethoxy-6-iodophenoxy]methyl]benzoic acid
CID 126123251
2-[2-ethoxy-6-iodo-4-[(E)-(1-methyl-2,5-dioxoimidazolidin-4-ylidene)methyl]phenoxy]-N-phenylacetamide
CID 126200906
2-[2-chloro-4-[(E)-[1-(3-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-ethoxyphenoxy]-N-(4-chlorophenyl)acetamide
CID 126226573
2-[4-[(E)-[1-(4-chlorophenyl)-2,5-dioxoimidazolidin-4-ylidene]methyl]-2-ethoxy-6-iodophenoxy]acetic acid
CID 126247576
2-[(4E)-4-[[3-ethoxy-5-iodo-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(2-methoxyphenyl)acetamide
CID 126236989
(5E)-3-(3-chlorophenyl)-5-[[4-[(3,4-dichlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylidene]imidazolidine-2,4-dione
CID 126100114
2-[2-ethoxy-6-iodo-4-[(E)-[2,4,6-trioxo-1-(4-phenylmethoxyphenyl)-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(4-methylphenyl)acetamide
CID 126228528
2-[4-[(E)-[1-(3-ethoxy-4-propoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-iodo-6-methoxyphenoxy]-N-(4-methylphenyl)acetamide
CID 126230023
2-[2-ethoxy-4-[(E)-[1-(4-ethylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-6-iodophenoxy]-N-(4-methylphenyl)acetamide
CID 126390228

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(E)-[1-(3-chlorophenyl)-2,5-dioxoimidazolidin-4-ylidene]methyl]-2-ethoxy-6-iodophenoxy]-N-(4-methylphenyl)acetamide?
The IUPAC name of 2-[4-[(E)-[1-(3-chlorophenyl)-2,5-dioxoimidazolidin-4-ylidene]methyl]-2-ethoxy-6-iodophenoxy]-N-(4-methylphenyl)acetamide (CID 126074989) is 2-[4-[(E)-[1-(3-chlorophenyl)-2,5-dioxoimidazolidin-4-ylidene]methyl]-2-ethoxy-6-iodophenoxy]-N-(4-methylphenyl)acetamide.
What is the SMILES notation for 2-[4-[(E)-[1-(3-chlorophenyl)-2,5-dioxoimidazolidin-4-ylidene]methyl]-2-ethoxy-6-iodophenoxy]-N-(4-methylphenyl)acetamide?
The canonical SMILES for 2-[4-[(E)-[1-(3-chlorophenyl)-2,5-dioxoimidazolidin-4-ylidene]methyl]-2-ethoxy-6-iodophenoxy]-N-(4-methylphenyl)acetamide is CCOc1cc(/C=C2/NC(=O)N(c3cccc(Cl)c3)C2=O)cc(I)c1OCC(=O)Nc1ccc(C)cc1.
What is the InChIKey of 2-[4-[(E)-[1-(3-chlorophenyl)-2,5-dioxoimidazolidin-4-ylidene]methyl]-2-ethoxy-6-iodophenoxy]-N-(4-methylphenyl)acetamide?
The InChIKey is UKJHVDKXWXMIKD-WSDLNYQXSA-N. The full InChI is InChI=1S/C27H23ClIN3O5/c1-3-36-23-13-17(12-22-26(34)32(27(35)31-22)20-6-4-5-18(28)14-20)11-21(29)25(23)37-15-24(33)30-19-9-7-16(2)8-10-19/h4-14H,3,15H2,1-2H3,(H,30,33)(H,31,35)/b22-12+.
What are the key properties of 2-[4-[(E)-[1-(3-chlorophenyl)-2,5-dioxoimidazolidin-4-ylidene]methyl]-2-ethoxy-6-iodophenoxy]-N-(4-methylphenyl)acetamide?
2-[4-[(E)-[1-(3-chlorophenyl)-2,5-dioxoimidazolidin-4-ylidene]methyl]-2-ethoxy-6-iodophenoxy]-N-(4-methylphenyl)acetamide has a molecular weight of 631.85 g/mol, XLogP of 5.77, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(E)-[1-(3-chlorophenyl)-2,5-dioxoimidazolidin-4-ylidene]methyl]-2-ethoxy-6-iodophenoxy]-N-(4-methylphenyl)acetamide is sourced from PubChem (CID 126074989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).