2-[(4E)-4-[[3-bromo-4-[(4-iodophenyl)methoxy]phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(3-methylphenyl)acetamide

C26H21BrIN3O4 — CID 126112125

IUPAC2-[(4E)-4-[[3-bromo-4-[(4-iodophenyl)methoxy]phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(3-methylphenyl)acetamide
SMILESCc1cccc(NC(=O)CN2C(=O)N/C(=C/c3ccc(OCc4ccc(I)cc4)c(Br)c3)C2=O)c1
InChIInChI=1S/C26H21BrIN3O4/c1-16-3-2-4-20(11-16)29-24(32)14-31-25(33)22(30-26(31)34)13-18-7-10-23(21(27)12-18)35-15-17-5-8-19(28)9-6-17/h2-13H,14-15H2,1H3,(H,29,32)(H,30,34)/b22-13+
InChIKeyKQEJOASLNXOWQH-LPYMAVHISA-N
MW646.28 g/mol
LogP5.47
Rot. Bonds7

About 2-[(4E)-4-[[3-bromo-4-[(4-iodophenyl)methoxy]phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(3-methylphenyl)acetamide

2-[(4E)-4-[[3-bromo-4-[(4-iodophenyl)methoxy]phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(3-methylphenyl)acetamide (PubChem CID 126112125) has the molecular formula C26H21BrIN3O4 and a molecular weight of 646.28 g/mol. Its IUPAC name is 2-[(4E)-4-[[3-bromo-4-[(4-iodophenyl)methoxy]phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(3-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[(4E)-4-[[3-bromo-4-[(4-iodophenyl)methoxy]phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(3-methylphenyl)acetamide
PubChem CID126112125
Molecular FormulaC26H21BrIN3O4
Molecular Weight646.28 g/mol
Exact Mass644.98
IUPAC Name2-[(4E)-4-[[3-bromo-4-[(4-iodophenyl)methoxy]phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(3-methylphenyl)acetamide
SMILESCc1cccc(NC(=O)CN2C(=O)N/C(=C/c3ccc(OCc4ccc(I)cc4)c(Br)c3)C2=O)c1
InChIInChI=1S/C26H21BrIN3O4/c1-16-3-2-4-20(11-16)29-24(32)14-31-25(33)22(30-26(31)34)13-18-7-10-23(21(27)12-18)35-15-17-5-8-19(28)9-6-17/h2-13H,14-15H2,1H3,(H,29,32)(H,30,34)/b22-13+
InChIKeyKQEJOASLNXOWQH-LPYMAVHISA-N
XLogP5.47
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.28
LogP ≤ 55.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[(4E)-4-[(4-iodophenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(3-methylphenyl)acetamide
CID 126112477
2-[(4E)-4-[[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(3-methylphenyl)acetamide
CID 126099854
2-[(4E)-4-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(3-methylphenyl)acetamide
CID 126111570
2-[(4E)-4-[[3-bromo-4-[(4-bromophenyl)methoxy]-5-ethoxyphenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(3-methylphenyl)acetamide
CID 126114285
2-[(4E)-4-[[3-bromo-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(2-methoxyphenyl)acetamide
CID 126240559
2-[(4E)-4-[[3-ethoxy-4-[(4-iodophenyl)methoxy]-5-prop-2-enylphenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(3-methylphenyl)acetamide
CID 126109364
N-(3-methylphenyl)-2-[(4E)-4-[[2-[(4-methylphenyl)methoxy]phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]acetamide
CID 126109772
2-[(4E)-4-[[4-[(4-chlorophenyl)methoxy]-3,5-diiodophenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(3-methylphenyl)acetamide
CID 126111925
2-[(4E)-4-[[3-ethoxy-5-iodo-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(3-methylphenyl)acetamide
CID 126105207
2-[(4E)-4-[[3-ethoxy-4-[(3-fluorophenyl)methoxy]phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(3-methylphenyl)acetamide
CID 126107921
2-[(4E)-4-[(3,5-dichloro-4-phenylmethoxyphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(3-methylphenyl)acetamide
CID 126111879
2-[(4E)-4-[[2-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(3-methylphenyl)acetamide
CID 126101650

Frequently Asked Questions

What is the IUPAC name of 2-[(4E)-4-[[3-bromo-4-[(4-iodophenyl)methoxy]phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(3-methylphenyl)acetamide?
The IUPAC name of 2-[(4E)-4-[[3-bromo-4-[(4-iodophenyl)methoxy]phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(3-methylphenyl)acetamide (CID 126112125) is 2-[(4E)-4-[[3-bromo-4-[(4-iodophenyl)methoxy]phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(3-methylphenyl)acetamide.
What is the SMILES notation for 2-[(4E)-4-[[3-bromo-4-[(4-iodophenyl)methoxy]phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(3-methylphenyl)acetamide?
The canonical SMILES for 2-[(4E)-4-[[3-bromo-4-[(4-iodophenyl)methoxy]phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(3-methylphenyl)acetamide is Cc1cccc(NC(=O)CN2C(=O)N/C(=C/c3ccc(OCc4ccc(I)cc4)c(Br)c3)C2=O)c1.
What is the InChIKey of 2-[(4E)-4-[[3-bromo-4-[(4-iodophenyl)methoxy]phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(3-methylphenyl)acetamide?
The InChIKey is KQEJOASLNXOWQH-LPYMAVHISA-N. The full InChI is InChI=1S/C26H21BrIN3O4/c1-16-3-2-4-20(11-16)29-24(32)14-31-25(33)22(30-26(31)34)13-18-7-10-23(21(27)12-18)35-15-17-5-8-19(28)9-6-17/h2-13H,14-15H2,1H3,(H,29,32)(H,30,34)/b22-13+.
What are the key properties of 2-[(4E)-4-[[3-bromo-4-[(4-iodophenyl)methoxy]phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(3-methylphenyl)acetamide?
2-[(4E)-4-[[3-bromo-4-[(4-iodophenyl)methoxy]phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(3-methylphenyl)acetamide has a molecular weight of 646.28 g/mol, XLogP of 5.47, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4E)-4-[[3-bromo-4-[(4-iodophenyl)methoxy]phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(3-methylphenyl)acetamide is sourced from PubChem (CID 126112125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).