2-[(4E)-4-[(2-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(2-ethylphenyl)acetamide

C22H22BrN3O5 — CID 126252978

IUPAC2-[(4E)-4-[(2-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(2-ethylphenyl)acetamide
SMILESCCOc1cc(/C=C2/NC(=O)N(CC(=O)Nc3ccccc3CC)C2=O)c(Br)cc1O
InChIInChI=1S/C22H22BrN3O5/c1-3-13-7-5-6-8-16(13)24-20(28)12-26-21(29)17(25-22(26)30)9-14-10-19(31-4-2)18(27)11-15(14)23/h5-11,27H,3-4,12H2,1-2H3,(H,24,28)(H,25,30)/b17-9+
InChIKeyDQHRKMKISNNXMV-RQZCQDPDSA-N
MW488.34 g/mol
LogP3.65
Rot. Bonds7

About 2-[(4E)-4-[(2-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(2-ethylphenyl)acetamide

2-[(4E)-4-[(2-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(2-ethylphenyl)acetamide (PubChem CID 126252978) has the molecular formula C22H22BrN3O5 and a molecular weight of 488.34 g/mol. Its IUPAC name is 2-[(4E)-4-[(2-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(2-ethylphenyl)acetamide.

Molecular Properties

Compound Name2-[(4E)-4-[(2-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(2-ethylphenyl)acetamide
PubChem CID126252978
Molecular FormulaC22H22BrN3O5
Molecular Weight488.34 g/mol
Exact Mass487.07
IUPAC Name2-[(4E)-4-[(2-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(2-ethylphenyl)acetamide
SMILESCCOc1cc(/C=C2/NC(=O)N(CC(=O)Nc3ccccc3CC)C2=O)c(Br)cc1O
InChIInChI=1S/C22H22BrN3O5/c1-3-13-7-5-6-8-16(13)24-20(28)12-26-21(29)17(25-22(26)30)9-14-10-19(31-4-2)18(27)11-15(14)23/h5-11,27H,3-4,12H2,1-2H3,(H,24,28)(H,25,30)/b17-9+
InChIKeyDQHRKMKISNNXMV-RQZCQDPDSA-N
XLogP3.65
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.34
LogP ≤ 53.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

2-[(4E)-4-[(2-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(2-methoxyphenyl)acetamide
CID 126241416
2-[(4E)-4-[(3-bromo-4,5-diethoxyphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(2-ethylphenyl)acetamide
CID 126250583
2-[(4E)-4-[[2-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(2-ethylphenyl)acetamide
CID 126255402
2-[(4E)-4-[(2-chloro-4-ethoxy-5-methoxyphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(2-ethylphenyl)acetamide
CID 126249635
2-[(4E)-4-[(2-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(2-ethylphenyl)acetamide
CID 126257337
2-[(4E)-4-[(6-ethoxy-1,3-benzodioxol-5-yl)methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(2-ethylphenyl)acetamide
CID 126254362
2-[(4E)-4-[[2-bromo-5-ethoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(2-ethylphenyl)acetamide
CID 126248755
2-[(4E)-4-[[2-bromo-4-[(4-bromophenyl)methoxy]-5-ethoxyphenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(2-fluorophenyl)acetamide
CID 126215342
2-[(4E)-4-[(3-chloro-4,5-diethoxyphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(2-ethylphenyl)acetamide
CID 126227604
2-[(4E)-4-[(2-bromo-4,5-diethoxyphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(4-methylphenyl)acetamide
CID 126030684
2-[2,6-dibromo-4-[(E)-[1-[2-(2-ethylanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]acetic acid
CID 126240571
2-[(4E)-4-[[2-bromo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(2-ethylphenyl)acetamide
CID 126251423

Frequently Asked Questions

What is the IUPAC name of 2-[(4E)-4-[(2-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(2-ethylphenyl)acetamide?
The IUPAC name of 2-[(4E)-4-[(2-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(2-ethylphenyl)acetamide (CID 126252978) is 2-[(4E)-4-[(2-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(2-ethylphenyl)acetamide.
What is the SMILES notation for 2-[(4E)-4-[(2-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(2-ethylphenyl)acetamide?
The canonical SMILES for 2-[(4E)-4-[(2-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(2-ethylphenyl)acetamide is CCOc1cc(/C=C2/NC(=O)N(CC(=O)Nc3ccccc3CC)C2=O)c(Br)cc1O.
What is the InChIKey of 2-[(4E)-4-[(2-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(2-ethylphenyl)acetamide?
The InChIKey is DQHRKMKISNNXMV-RQZCQDPDSA-N. The full InChI is InChI=1S/C22H22BrN3O5/c1-3-13-7-5-6-8-16(13)24-20(28)12-26-21(29)17(25-22(26)30)9-14-10-19(31-4-2)18(27)11-15(14)23/h5-11,27H,3-4,12H2,1-2H3,(H,24,28)(H,25,30)/b17-9+.
What are the key properties of 2-[(4E)-4-[(2-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(2-ethylphenyl)acetamide?
2-[(4E)-4-[(2-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(2-ethylphenyl)acetamide has a molecular weight of 488.34 g/mol, XLogP of 3.65, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4E)-4-[(2-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(2-ethylphenyl)acetamide is sourced from PubChem (CID 126252978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).