2-[[4-[(E)-(1-benzyl-2,5-dioxoimidazolidin-4-ylidene)methyl]-2,6-diiodophenoxy]methyl]benzonitrile

C25H17I2N3O3 — CID 126247596

IUPAC2-[[4-[(E)-(1-benzyl-2,5-dioxoimidazolidin-4-ylidene)methyl]-2,6-diiodophenoxy]methyl]benzonitrile
SMILESN#Cc1ccccc1COc1c(I)cc(/C=C2/NC(=O)N(Cc3ccccc3)C2=O)cc1I
InChIInChI=1S/C25H17I2N3O3/c26-20-10-17(11-21(27)23(20)33-15-19-9-5-4-8-18(19)13-28)12-22-24(31)30(25(32)29-22)14-16-6-2-1-3-7-16/h1-12H,14-15H2,(H,29,32)/b22-12+
InChIKeyNELXZLUSGFGDKU-WSDLNYQXSA-N
MW661.24 g/mol
LogP5.44
Rot. Bonds6

About 2-[[4-[(E)-(1-benzyl-2,5-dioxoimidazolidin-4-ylidene)methyl]-2,6-diiodophenoxy]methyl]benzonitrile

2-[[4-[(E)-(1-benzyl-2,5-dioxoimidazolidin-4-ylidene)methyl]-2,6-diiodophenoxy]methyl]benzonitrile (PubChem CID 126247596) has the molecular formula C25H17I2N3O3 and a molecular weight of 661.24 g/mol. Its IUPAC name is 2-[[4-[(E)-(1-benzyl-2,5-dioxoimidazolidin-4-ylidene)methyl]-2,6-diiodophenoxy]methyl]benzonitrile.

Molecular Properties

Compound Name2-[[4-[(E)-(1-benzyl-2,5-dioxoimidazolidin-4-ylidene)methyl]-2,6-diiodophenoxy]methyl]benzonitrile
PubChem CID126247596
Molecular FormulaC25H17I2N3O3
Molecular Weight661.24 g/mol
Exact Mass660.94
IUPAC Name2-[[4-[(E)-(1-benzyl-2,5-dioxoimidazolidin-4-ylidene)methyl]-2,6-diiodophenoxy]methyl]benzonitrile
SMILESN#Cc1ccccc1COc1c(I)cc(/C=C2/NC(=O)N(Cc3ccccc3)C2=O)cc1I
InChIInChI=1S/C25H17I2N3O3/c26-20-10-17(11-21(27)23(20)33-15-19-9-5-4-8-18(19)13-28)12-22-24(31)30(25(32)29-22)14-16-6-2-1-3-7-16/h1-12H,14-15H2,(H,29,32)/b22-12+
InChIKeyNELXZLUSGFGDKU-WSDLNYQXSA-N
XLogP5.44
TPSA82.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500661.24
LogP ≤ 55.44
H-Bond Donors ≤ 51
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-[[2-ethoxy-4-[(E)-[1-[(4-fluorophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]-6-iodophenoxy]methyl]benzonitrile
CID 126020163
2-[[4-[(E)-(1-benzyl-2,5-dioxoimidazolidin-4-ylidene)methyl]-2-chloro-6-ethoxyphenoxy]methyl]benzonitrile
CID 126251779
2-[[2,6-dichloro-4-[(E)-[1-[(4-methylphenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]methyl]benzonitrile
CID 126259722
(5E)-3-benzyl-5-[[3,5-diiodo-4-[(4-iodophenyl)methoxy]phenyl]methylidene]imidazolidine-2,4-dione
CID 126244261
2-[[4-[(E)-(2,5-dioxo-1-propylimidazolidin-4-ylidene)methyl]-2-ethoxy-6-iodophenoxy]methyl]benzonitrile
CID 126251766
(5E)-5-[[3,5-diiodo-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-[(4-fluorophenyl)methyl]imidazolidine-2,4-dione
CID 126019780
(5E)-5-[[4-[(2-chlorophenyl)methoxy]-3,5-diiodophenyl]methylidene]-3-[(3-methylphenyl)methyl]imidazolidine-2,4-dione
CID 126254975
(5E)-5-[[4-[(4-chlorophenyl)methoxy]-3,5-diiodophenyl]methylidene]-3-[(2-fluorophenyl)methyl]imidazolidine-2,4-dione
CID 126069916
methyl 5-[[(4Z)-4-[[3,5-dichloro-4-[(2-cyanophenyl)methoxy]phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate
CID 126404897
2-[(4E)-4-[[4-[(2-cyanophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(2-methoxyphenyl)acetamide
CID 126251179
2-[[4-[3-[(E)-(1-benzyl-2,5-dioxoimidazolidin-4-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]phenoxy]methyl]benzonitrile
CID 126237714
(5E)-3-benzyl-5-[(3-iodo-4-phenylmethoxyphenyl)methylidene]imidazolidine-2,4-dione
CID 126240929

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(E)-(1-benzyl-2,5-dioxoimidazolidin-4-ylidene)methyl]-2,6-diiodophenoxy]methyl]benzonitrile?
The IUPAC name of 2-[[4-[(E)-(1-benzyl-2,5-dioxoimidazolidin-4-ylidene)methyl]-2,6-diiodophenoxy]methyl]benzonitrile (CID 126247596) is 2-[[4-[(E)-(1-benzyl-2,5-dioxoimidazolidin-4-ylidene)methyl]-2,6-diiodophenoxy]methyl]benzonitrile.
What is the SMILES notation for 2-[[4-[(E)-(1-benzyl-2,5-dioxoimidazolidin-4-ylidene)methyl]-2,6-diiodophenoxy]methyl]benzonitrile?
The canonical SMILES for 2-[[4-[(E)-(1-benzyl-2,5-dioxoimidazolidin-4-ylidene)methyl]-2,6-diiodophenoxy]methyl]benzonitrile is N#Cc1ccccc1COc1c(I)cc(/C=C2/NC(=O)N(Cc3ccccc3)C2=O)cc1I.
What is the InChIKey of 2-[[4-[(E)-(1-benzyl-2,5-dioxoimidazolidin-4-ylidene)methyl]-2,6-diiodophenoxy]methyl]benzonitrile?
The InChIKey is NELXZLUSGFGDKU-WSDLNYQXSA-N. The full InChI is InChI=1S/C25H17I2N3O3/c26-20-10-17(11-21(27)23(20)33-15-19-9-5-4-8-18(19)13-28)12-22-24(31)30(25(32)29-22)14-16-6-2-1-3-7-16/h1-12H,14-15H2,(H,29,32)/b22-12+.
What are the key properties of 2-[[4-[(E)-(1-benzyl-2,5-dioxoimidazolidin-4-ylidene)methyl]-2,6-diiodophenoxy]methyl]benzonitrile?
2-[[4-[(E)-(1-benzyl-2,5-dioxoimidazolidin-4-ylidene)methyl]-2,6-diiodophenoxy]methyl]benzonitrile has a molecular weight of 661.24 g/mol, XLogP of 5.44, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(E)-(1-benzyl-2,5-dioxoimidazolidin-4-ylidene)methyl]-2,6-diiodophenoxy]methyl]benzonitrile is sourced from PubChem (CID 126247596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).