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

C23H22IN3O4 — CID 126251766

IUPAC2-[[4-[(E)-(2,5-dioxo-1-propylimidazolidin-4-ylidene)methyl]-2-ethoxy-6-iodophenoxy]methyl]benzonitrile
SMILESCCCN1C(=O)N/C(=C/c2cc(I)c(OCc3ccccc3C#N)c(OCC)c2)C1=O
InChIInChI=1S/C23H22IN3O4/c1-3-9-27-22(28)19(26-23(27)29)11-15-10-18(24)21(20(12-15)30-4-2)31-14-17-8-6-5-7-16(17)13-25/h5-8,10-12H,3-4,9,14H2,1-2H3,(H,26,29)/b19-11+
InChIKeyWEBVXGLJCFQEGN-YBFXNURJSA-N
MW531.35 g/mol
LogP4.44
Rot. Bonds8

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

2-[[4-[(E)-(2,5-dioxo-1-propylimidazolidin-4-ylidene)methyl]-2-ethoxy-6-iodophenoxy]methyl]benzonitrile (PubChem CID 126251766) has the molecular formula C23H22IN3O4 and a molecular weight of 531.35 g/mol. Its IUPAC name is 2-[[4-[(E)-(2,5-dioxo-1-propylimidazolidin-4-ylidene)methyl]-2-ethoxy-6-iodophenoxy]methyl]benzonitrile.

Molecular Properties

Compound Name2-[[4-[(E)-(2,5-dioxo-1-propylimidazolidin-4-ylidene)methyl]-2-ethoxy-6-iodophenoxy]methyl]benzonitrile
PubChem CID126251766
Molecular FormulaC23H22IN3O4
Molecular Weight531.35 g/mol
Exact Mass531.07
IUPAC Name2-[[4-[(E)-(2,5-dioxo-1-propylimidazolidin-4-ylidene)methyl]-2-ethoxy-6-iodophenoxy]methyl]benzonitrile
SMILESCCCN1C(=O)N/C(=C/c2cc(I)c(OCc3ccccc3C#N)c(OCC)c2)C1=O
InChIInChI=1S/C23H22IN3O4/c1-3-9-27-22(28)19(26-23(27)29)11-15-10-18(24)21(20(12-15)30-4-2)31-14-17-8-6-5-7-16(17)13-25/h5-8,10-12H,3-4,9,14H2,1-2H3,(H,26,29)/b19-11+
InChIKeyWEBVXGLJCFQEGN-YBFXNURJSA-N
XLogP4.44
TPSA91.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.35
LogP ≤ 54.44
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-[[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-[[4-[(E)-(1-benzyl-2,5-dioxoimidazolidin-4-ylidene)methyl]-2,6-diiodophenoxy]methyl]benzonitrile
CID 126247596
2-[[2-ethoxy-4-[(Z)-(5-oxo-1-propyl-2-sulfanylideneimidazolidin-4-ylidene)methyl]-6-prop-2-enylphenoxy]methyl]benzonitrile
CID 126083038
2-[[2-chloro-6-ethoxy-4-[(E)-(1-methyl-2,5-dioxoimidazolidin-4-ylidene)methyl]phenoxy]methyl]benzonitrile
CID 126194927
2-[(4E)-4-[[4-[(2-cyanophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(2-methoxyphenyl)acetamide
CID 126251179
5-[(3,4-diethoxy-5-iodophenyl)methylidene]-3-ethylimidazolidine-2,4-dione
CID 73380585
2-[[4-[(E)-(2,4-dioxo-3-propyl-1,3-thiazolidin-5-ylidene)methyl]-2-iodo-6-methoxyphenoxy]methyl]benzonitrile
CID 126239252
(5E)-5-[[4-[(2-chlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylidene]-3-[(4-methylphenyl)methyl]imidazolidine-2,4-dione
CID 126238779
(5E)-5-[[3-bromo-5-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-propylimidazolidine-2,4-dione
CID 126249029
(5E)-5-[[3-ethoxy-5-iodo-4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-3-ethylimidazolidine-2,4-dione
CID 126180947
2-[[2-iodo-6-methoxy-4-[(4-oxo-3-propyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]benzonitrile
CID 5122815

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(E)-(2,5-dioxo-1-propylimidazolidin-4-ylidene)methyl]-2-ethoxy-6-iodophenoxy]methyl]benzonitrile?
The IUPAC name of 2-[[4-[(E)-(2,5-dioxo-1-propylimidazolidin-4-ylidene)methyl]-2-ethoxy-6-iodophenoxy]methyl]benzonitrile (CID 126251766) is 2-[[4-[(E)-(2,5-dioxo-1-propylimidazolidin-4-ylidene)methyl]-2-ethoxy-6-iodophenoxy]methyl]benzonitrile.
What is the SMILES notation for 2-[[4-[(E)-(2,5-dioxo-1-propylimidazolidin-4-ylidene)methyl]-2-ethoxy-6-iodophenoxy]methyl]benzonitrile?
The canonical SMILES for 2-[[4-[(E)-(2,5-dioxo-1-propylimidazolidin-4-ylidene)methyl]-2-ethoxy-6-iodophenoxy]methyl]benzonitrile is CCCN1C(=O)N/C(=C/c2cc(I)c(OCc3ccccc3C#N)c(OCC)c2)C1=O.
What is the InChIKey of 2-[[4-[(E)-(2,5-dioxo-1-propylimidazolidin-4-ylidene)methyl]-2-ethoxy-6-iodophenoxy]methyl]benzonitrile?
The InChIKey is WEBVXGLJCFQEGN-YBFXNURJSA-N. The full InChI is InChI=1S/C23H22IN3O4/c1-3-9-27-22(28)19(26-23(27)29)11-15-10-18(24)21(20(12-15)30-4-2)31-14-17-8-6-5-7-16(17)13-25/h5-8,10-12H,3-4,9,14H2,1-2H3,(H,26,29)/b19-11+.
What are the key properties of 2-[[4-[(E)-(2,5-dioxo-1-propylimidazolidin-4-ylidene)methyl]-2-ethoxy-6-iodophenoxy]methyl]benzonitrile?
2-[[4-[(E)-(2,5-dioxo-1-propylimidazolidin-4-ylidene)methyl]-2-ethoxy-6-iodophenoxy]methyl]benzonitrile has a molecular weight of 531.35 g/mol, XLogP of 4.44, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(E)-(2,5-dioxo-1-propylimidazolidin-4-ylidene)methyl]-2-ethoxy-6-iodophenoxy]methyl]benzonitrile is sourced from PubChem (CID 126251766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).