2-[[2,6-dichloro-4-[(E)-[1-[(4-methylphenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]methyl]benzonitrile

C26H19Cl2N3O3 — CID 126259722

IUPAC2-[[2,6-dichloro-4-[(E)-[1-[(4-methylphenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]methyl]benzonitrile
SMILESCc1ccc(CN2C(=O)N/C(=C/c3cc(Cl)c(OCc4ccccc4C#N)c(Cl)c3)C2=O)cc1
InChIInChI=1S/C26H19Cl2N3O3/c1-16-6-8-17(9-7-16)14-31-25(32)23(30-26(31)33)12-18-10-21(27)24(22(28)11-18)34-15-20-5-3-2-4-19(20)13-29/h2-12H,14-15H2,1H3,(H,30,33)/b23-12+
InChIKeyZOFUBSOKZQMWMZ-FSJBWODESA-N
MW492.36 g/mol
LogP5.85
Rot. Bonds6

About 2-[[2,6-dichloro-4-[(E)-[1-[(4-methylphenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]methyl]benzonitrile

2-[[2,6-dichloro-4-[(E)-[1-[(4-methylphenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]methyl]benzonitrile (PubChem CID 126259722) has the molecular formula C26H19Cl2N3O3 and a molecular weight of 492.36 g/mol. Its IUPAC name is 2-[[2,6-dichloro-4-[(E)-[1-[(4-methylphenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]methyl]benzonitrile.

Molecular Properties

Compound Name2-[[2,6-dichloro-4-[(E)-[1-[(4-methylphenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]methyl]benzonitrile
PubChem CID126259722
Molecular FormulaC26H19Cl2N3O3
Molecular Weight492.36 g/mol
Exact Mass491.08
IUPAC Name2-[[2,6-dichloro-4-[(E)-[1-[(4-methylphenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]methyl]benzonitrile
SMILESCc1ccc(CN2C(=O)N/C(=C/c3cc(Cl)c(OCc4ccccc4C#N)c(Cl)c3)C2=O)cc1
InChIInChI=1S/C26H19Cl2N3O3/c1-16-6-8-17(9-7-16)14-31-25(32)23(30-26(31)33)12-18-10-21(27)24(22(28)11-18)34-15-20-5-3-2-4-19(20)13-29/h2-12H,14-15H2,1H3,(H,30,33)/b23-12+
InChIKeyZOFUBSOKZQMWMZ-FSJBWODESA-N
XLogP5.85
TPSA82.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.36
LogP ≤ 55.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[[4-[(E)-(1-benzyl-2,5-dioxoimidazolidin-4-ylidene)methyl]-2-chloro-6-ethoxyphenoxy]methyl]benzonitrile
CID 126251779
(5E)-5-[[3,5-dichloro-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-3-[(4-methylphenyl)methyl]imidazolidine-2,4-dione
CID 126236387
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-[[4-[(E)-(1-benzyl-2,5-dioxoimidazolidin-4-ylidene)methyl]-2,6-diiodophenoxy]methyl]benzonitrile
CID 126247596
2-[[2-[(Z)-[1-[(4-methylphenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]methyl]benzonitrile
CID 5433800
2-[[2,6-dichloro-4-[(Z)-(1-ethyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]phenoxy]methyl]benzonitrile
CID 5453124
2-[(4E)-4-[[3-bromo-5-chloro-4-[(2-cyanophenyl)methoxy]phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(4-methylphenyl)acetamide
CID 126020148
methyl 5-[[(4Z)-4-[[3-chloro-4-[(2-cyanophenyl)methoxy]-5-methoxyphenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate
CID 126404346
4-[[2,6-dichloro-4-[(E)-[1-[(4-methylphenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]methyl]benzoic acid
CID 126227150
2-[[2-ethoxy-4-[(E)-[1-[(4-fluorophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]-6-iodophenoxy]methyl]benzonitrile
CID 126020163
2-[[2-chloro-6-ethoxy-4-[(E)-(1-methyl-2,5-dioxoimidazolidin-4-ylidene)methyl]phenoxy]methyl]benzonitrile
CID 126194927
2-[[(5E)-5-[[3,5-dichloro-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzonitrile
CID 126178509

Frequently Asked Questions

What is the IUPAC name of 2-[[2,6-dichloro-4-[(E)-[1-[(4-methylphenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]methyl]benzonitrile?
The IUPAC name of 2-[[2,6-dichloro-4-[(E)-[1-[(4-methylphenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]methyl]benzonitrile (CID 126259722) is 2-[[2,6-dichloro-4-[(E)-[1-[(4-methylphenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]methyl]benzonitrile.
What is the SMILES notation for 2-[[2,6-dichloro-4-[(E)-[1-[(4-methylphenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]methyl]benzonitrile?
The canonical SMILES for 2-[[2,6-dichloro-4-[(E)-[1-[(4-methylphenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]methyl]benzonitrile is Cc1ccc(CN2C(=O)N/C(=C/c3cc(Cl)c(OCc4ccccc4C#N)c(Cl)c3)C2=O)cc1.
What is the InChIKey of 2-[[2,6-dichloro-4-[(E)-[1-[(4-methylphenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]methyl]benzonitrile?
The InChIKey is ZOFUBSOKZQMWMZ-FSJBWODESA-N. The full InChI is InChI=1S/C26H19Cl2N3O3/c1-16-6-8-17(9-7-16)14-31-25(32)23(30-26(31)33)12-18-10-21(27)24(22(28)11-18)34-15-20-5-3-2-4-19(20)13-29/h2-12H,14-15H2,1H3,(H,30,33)/b23-12+.
What are the key properties of 2-[[2,6-dichloro-4-[(E)-[1-[(4-methylphenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]methyl]benzonitrile?
2-[[2,6-dichloro-4-[(E)-[1-[(4-methylphenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]methyl]benzonitrile has a molecular weight of 492.36 g/mol, XLogP of 5.85, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2,6-dichloro-4-[(E)-[1-[(4-methylphenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]methyl]benzonitrile is sourced from PubChem (CID 126259722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).