2-[[5-bromo-2-ethoxy-4-[(E)-(1-ethyl-2,5-dioxoimidazolidin-4-ylidene)methyl]phenoxy]methyl]benzonitrile

C22H20BrN3O4 — CID 126180879

IUPAC2-[[5-bromo-2-ethoxy-4-[(E)-(1-ethyl-2,5-dioxoimidazolidin-4-ylidene)methyl]phenoxy]methyl]benzonitrile
SMILESCCOc1cc(/C=C2/NC(=O)N(CC)C2=O)c(Br)cc1OCc1ccccc1C#N
InChIInChI=1S/C22H20BrN3O4/c1-3-26-21(27)18(25-22(26)28)9-16-10-19(29-4-2)20(11-17(16)23)30-13-15-8-6-5-7-14(15)12-24/h5-11H,3-4,13H2,1-2H3,(H,25,28)/b18-9+
InChIKeyVKSKBJUGFPGIBR-GIJQJNRQSA-N
MW470.32 g/mol
LogP4.21
Rot. Bonds7

About 2-[[5-bromo-2-ethoxy-4-[(E)-(1-ethyl-2,5-dioxoimidazolidin-4-ylidene)methyl]phenoxy]methyl]benzonitrile

2-[[5-bromo-2-ethoxy-4-[(E)-(1-ethyl-2,5-dioxoimidazolidin-4-ylidene)methyl]phenoxy]methyl]benzonitrile (PubChem CID 126180879) has the molecular formula C22H20BrN3O4 and a molecular weight of 470.32 g/mol. Its IUPAC name is 2-[[5-bromo-2-ethoxy-4-[(E)-(1-ethyl-2,5-dioxoimidazolidin-4-ylidene)methyl]phenoxy]methyl]benzonitrile.

Molecular Properties

Compound Name2-[[5-bromo-2-ethoxy-4-[(E)-(1-ethyl-2,5-dioxoimidazolidin-4-ylidene)methyl]phenoxy]methyl]benzonitrile
PubChem CID126180879
Molecular FormulaC22H20BrN3O4
Molecular Weight470.32 g/mol
Exact Mass469.06
IUPAC Name2-[[5-bromo-2-ethoxy-4-[(E)-(1-ethyl-2,5-dioxoimidazolidin-4-ylidene)methyl]phenoxy]methyl]benzonitrile
SMILESCCOc1cc(/C=C2/NC(=O)N(CC)C2=O)c(Br)cc1OCc1ccccc1C#N
InChIInChI=1S/C22H20BrN3O4/c1-3-26-21(27)18(25-22(26)28)9-16-10-19(29-4-2)20(11-17(16)23)30-13-15-8-6-5-7-14(15)12-24/h5-11H,3-4,13H2,1-2H3,(H,25,28)/b18-9+
InChIKeyVKSKBJUGFPGIBR-GIJQJNRQSA-N
XLogP4.21
TPSA91.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.32
LogP ≤ 54.21
H-Bond Donors ≤ 51
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-[[5-bromo-2-ethoxy-4-[(Z)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]benzonitrile
CID 126382973
(5E)-5-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-3-ethylimidazolidine-2,4-dione
CID 126179400
(5E)-3-benzyl-5-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]imidazolidine-2,4-dione
CID 126256401
(5E)-5-[[2-bromo-5-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-prop-2-enylimidazolidine-2,4-dione
CID 126130367
(5E)-5-[[2-bromo-5-ethoxy-4-[(3-fluorophenyl)methoxy]phenyl]methylidene]-3-propylimidazolidine-2,4-dione
CID 126253809
2-[[4-[(E)-(2,5-dioxo-1-propylimidazolidin-4-ylidene)methyl]-2-ethoxy-6-iodophenoxy]methyl]benzonitrile
CID 126251766
(5E)-5-[(2-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylidene]-3-methylimidazolidine-2,4-dione
CID 126195871
methyl 2-[(5E)-5-[[2-bromo-4-[(2-cyanophenyl)methoxy]-5-ethoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 1235669
2-[[4-[(E)-[1-(1,3-benzodioxol-5-yl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-5-bromo-2-ethoxyphenoxy]methyl]benzonitrile
CID 124532005
2-[[2-[(Z)-[1-[(4-methylphenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]methyl]benzonitrile
CID 5433800
2-[(4E)-4-[[4-[(2-cyanophenyl)methoxy]-3-ethoxyphenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(3-methylphenyl)acetamide
CID 126103687
2-[[4-[(E)-(1-benzyl-2,5-dioxoimidazolidin-4-ylidene)methyl]-2-chloro-6-ethoxyphenoxy]methyl]benzonitrile
CID 126251779

Frequently Asked Questions

What is the IUPAC name of 2-[[5-bromo-2-ethoxy-4-[(E)-(1-ethyl-2,5-dioxoimidazolidin-4-ylidene)methyl]phenoxy]methyl]benzonitrile?
The IUPAC name of 2-[[5-bromo-2-ethoxy-4-[(E)-(1-ethyl-2,5-dioxoimidazolidin-4-ylidene)methyl]phenoxy]methyl]benzonitrile (CID 126180879) is 2-[[5-bromo-2-ethoxy-4-[(E)-(1-ethyl-2,5-dioxoimidazolidin-4-ylidene)methyl]phenoxy]methyl]benzonitrile.
What is the SMILES notation for 2-[[5-bromo-2-ethoxy-4-[(E)-(1-ethyl-2,5-dioxoimidazolidin-4-ylidene)methyl]phenoxy]methyl]benzonitrile?
The canonical SMILES for 2-[[5-bromo-2-ethoxy-4-[(E)-(1-ethyl-2,5-dioxoimidazolidin-4-ylidene)methyl]phenoxy]methyl]benzonitrile is CCOc1cc(/C=C2/NC(=O)N(CC)C2=O)c(Br)cc1OCc1ccccc1C#N.
What is the InChIKey of 2-[[5-bromo-2-ethoxy-4-[(E)-(1-ethyl-2,5-dioxoimidazolidin-4-ylidene)methyl]phenoxy]methyl]benzonitrile?
The InChIKey is VKSKBJUGFPGIBR-GIJQJNRQSA-N. The full InChI is InChI=1S/C22H20BrN3O4/c1-3-26-21(27)18(25-22(26)28)9-16-10-19(29-4-2)20(11-17(16)23)30-13-15-8-6-5-7-14(15)12-24/h5-11H,3-4,13H2,1-2H3,(H,25,28)/b18-9+.
What are the key properties of 2-[[5-bromo-2-ethoxy-4-[(E)-(1-ethyl-2,5-dioxoimidazolidin-4-ylidene)methyl]phenoxy]methyl]benzonitrile?
2-[[5-bromo-2-ethoxy-4-[(E)-(1-ethyl-2,5-dioxoimidazolidin-4-ylidene)methyl]phenoxy]methyl]benzonitrile has a molecular weight of 470.32 g/mol, XLogP of 4.21, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-bromo-2-ethoxy-4-[(E)-(1-ethyl-2,5-dioxoimidazolidin-4-ylidene)methyl]phenoxy]methyl]benzonitrile is sourced from PubChem (CID 126180879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).