2-[[2-ethoxy-4-[(E)-[1-[(4-fluorophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]-6-iodophenoxy]methyl]benzonitrile

C27H21FIN3O4 — CID 126020163

IUPAC2-[[2-ethoxy-4-[(E)-[1-[(4-fluorophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]-6-iodophenoxy]methyl]benzonitrile
SMILESCCOc1cc(/C=C2/NC(=O)N(Cc3ccc(F)cc3)C2=O)cc(I)c1OCc1ccccc1C#N
InChIInChI=1S/C27H21FIN3O4/c1-2-35-24-13-18(11-22(29)25(24)36-16-20-6-4-3-5-19(20)14-30)12-23-26(33)32(27(34)31-23)15-17-7-9-21(28)10-8-17/h3-13H,2,15-16H2,1H3,(H,31,34)/b23-12+
InChIKeyMVFRVJUEZPEIJU-FSJBWODESA-N
MW597.38 g/mol
LogP5.37
Rot. Bonds8

About 2-[[2-ethoxy-4-[(E)-[1-[(4-fluorophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]-6-iodophenoxy]methyl]benzonitrile

2-[[2-ethoxy-4-[(E)-[1-[(4-fluorophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]-6-iodophenoxy]methyl]benzonitrile (PubChem CID 126020163) has the molecular formula C27H21FIN3O4 and a molecular weight of 597.38 g/mol. Its IUPAC name is 2-[[2-ethoxy-4-[(E)-[1-[(4-fluorophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]-6-iodophenoxy]methyl]benzonitrile.

Molecular Properties

Compound Name2-[[2-ethoxy-4-[(E)-[1-[(4-fluorophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]-6-iodophenoxy]methyl]benzonitrile
PubChem CID126020163
Molecular FormulaC27H21FIN3O4
Molecular Weight597.38 g/mol
Exact Mass597.06
IUPAC Name2-[[2-ethoxy-4-[(E)-[1-[(4-fluorophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]-6-iodophenoxy]methyl]benzonitrile
SMILESCCOc1cc(/C=C2/NC(=O)N(Cc3ccc(F)cc3)C2=O)cc(I)c1OCc1ccccc1C#N
InChIInChI=1S/C27H21FIN3O4/c1-2-35-24-13-18(11-22(29)25(24)36-16-20-6-4-3-5-19(20)14-30)12-23-26(33)32(27(34)31-23)15-17-7-9-21(28)10-8-17/h3-13H,2,15-16H2,1H3,(H,31,34)/b23-12+
InChIKeyMVFRVJUEZPEIJU-FSJBWODESA-N
XLogP5.37
TPSA91.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.38
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[[4-[(E)-(2,5-dioxo-1-propylimidazolidin-4-ylidene)methyl]-2-ethoxy-6-iodophenoxy]methyl]benzonitrile
CID 126251766
(5E)-5-[[3-ethoxy-5-iodo-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-[(4-fluorophenyl)methyl]imidazolidine-2,4-dione
CID 126025086
2-[[4-[(E)-(1-benzyl-2,5-dioxoimidazolidin-4-ylidene)methyl]-2,6-diiodophenoxy]methyl]benzonitrile
CID 126247596
2-[[4-[(E)-(1-benzyl-2,5-dioxoimidazolidin-4-ylidene)methyl]-2-chloro-6-ethoxyphenoxy]methyl]benzonitrile
CID 126251779
(5E)-5-[[4-[(2-chlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylidene]-3-[(4-methylphenyl)methyl]imidazolidine-2,4-dione
CID 126238779
(5E)-3-benzyl-5-[[3-ethoxy-5-iodo-4-[(4-methylphenyl)methoxy]phenyl]methylidene]imidazolidine-2,4-dione
CID 126243022
(5E)-5-[[3-ethoxy-5-iodo-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-[(2-fluorophenyl)methyl]imidazolidine-2,4-dione
CID 126088625
4-[[4-[(E)-(1-benzyl-2,5-dioxoimidazolidin-4-ylidene)methyl]-2-ethoxy-6-iodophenoxy]methyl]benzoic acid
CID 126237112
ethyl 2-[2-ethoxy-4-[(E)-[1-[(4-fluorophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]-6-iodophenoxy]acetate
CID 126021120
(5E)-5-[[3,5-diiodo-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-[(4-fluorophenyl)methyl]imidazolidine-2,4-dione
CID 126019780
2-[[2-ethoxy-4-[(E)-[3-ethyl-2-(4-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-6-iodophenoxy]methyl]benzonitrile
CID 126235847
2-[[2,6-dichloro-4-[(E)-[1-[(4-methylphenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]methyl]benzonitrile
CID 126259722

Frequently Asked Questions

What is the IUPAC name of 2-[[2-ethoxy-4-[(E)-[1-[(4-fluorophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]-6-iodophenoxy]methyl]benzonitrile?
The IUPAC name of 2-[[2-ethoxy-4-[(E)-[1-[(4-fluorophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]-6-iodophenoxy]methyl]benzonitrile (CID 126020163) is 2-[[2-ethoxy-4-[(E)-[1-[(4-fluorophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]-6-iodophenoxy]methyl]benzonitrile.
What is the SMILES notation for 2-[[2-ethoxy-4-[(E)-[1-[(4-fluorophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]-6-iodophenoxy]methyl]benzonitrile?
The canonical SMILES for 2-[[2-ethoxy-4-[(E)-[1-[(4-fluorophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]-6-iodophenoxy]methyl]benzonitrile is CCOc1cc(/C=C2/NC(=O)N(Cc3ccc(F)cc3)C2=O)cc(I)c1OCc1ccccc1C#N.
What is the InChIKey of 2-[[2-ethoxy-4-[(E)-[1-[(4-fluorophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]-6-iodophenoxy]methyl]benzonitrile?
The InChIKey is MVFRVJUEZPEIJU-FSJBWODESA-N. The full InChI is InChI=1S/C27H21FIN3O4/c1-2-35-24-13-18(11-22(29)25(24)36-16-20-6-4-3-5-19(20)14-30)12-23-26(33)32(27(34)31-23)15-17-7-9-21(28)10-8-17/h3-13H,2,15-16H2,1H3,(H,31,34)/b23-12+.
What are the key properties of 2-[[2-ethoxy-4-[(E)-[1-[(4-fluorophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]-6-iodophenoxy]methyl]benzonitrile?
2-[[2-ethoxy-4-[(E)-[1-[(4-fluorophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]-6-iodophenoxy]methyl]benzonitrile has a molecular weight of 597.38 g/mol, XLogP of 5.37, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-ethoxy-4-[(E)-[1-[(4-fluorophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]-6-iodophenoxy]methyl]benzonitrile is sourced from PubChem (CID 126020163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).