2-[[4-[(E)-(2,5-dioxoimidazolidin-4-ylidene)methyl]-2-ethoxy-6-prop-2-enylphenoxy]methyl]benzonitrile

C23H21N3O4 — CID 1019114

IUPAC2-[[4-[(E)-(2,5-dioxoimidazolidin-4-ylidene)methyl]-2-ethoxy-6-prop-2-enylphenoxy]methyl]benzonitrile
SMILESC=CCc1cc(/C=C2/NC(=O)NC2=O)cc(OCC)c1OCc1ccccc1C#N
InChIInChI=1S/C23H21N3O4/c1-3-7-16-10-15(11-19-22(27)26-23(28)25-19)12-20(29-4-2)21(16)30-14-18-9-6-5-8-17(18)13-24/h3,5-6,8-12H,1,4,7,14H2,2H3,(H2,25,26,27,28)/b19-11+
InChIKeyMBFCQAVPSVWVMM-YBFXNURJSA-N
MW403.44 g/mol
LogP3.44
Rot. Bonds8

About 2-[[4-[(E)-(2,5-dioxoimidazolidin-4-ylidene)methyl]-2-ethoxy-6-prop-2-enylphenoxy]methyl]benzonitrile

2-[[4-[(E)-(2,5-dioxoimidazolidin-4-ylidene)methyl]-2-ethoxy-6-prop-2-enylphenoxy]methyl]benzonitrile (PubChem CID 1019114) has the molecular formula C23H21N3O4 and a molecular weight of 403.44 g/mol. Its IUPAC name is 2-[[4-[(E)-(2,5-dioxoimidazolidin-4-ylidene)methyl]-2-ethoxy-6-prop-2-enylphenoxy]methyl]benzonitrile.

Molecular Properties

Compound Name2-[[4-[(E)-(2,5-dioxoimidazolidin-4-ylidene)methyl]-2-ethoxy-6-prop-2-enylphenoxy]methyl]benzonitrile
PubChem CID1019114
Molecular FormulaC23H21N3O4
Molecular Weight403.44 g/mol
Exact Mass403.15
IUPAC Name2-[[4-[(E)-(2,5-dioxoimidazolidin-4-ylidene)methyl]-2-ethoxy-6-prop-2-enylphenoxy]methyl]benzonitrile
SMILESC=CCc1cc(/C=C2/NC(=O)NC2=O)cc(OCC)c1OCc1ccccc1C#N
InChIInChI=1S/C23H21N3O4/c1-3-7-16-10-15(11-19-22(27)26-23(28)25-19)12-20(29-4-2)21(16)30-14-18-9-6-5-8-17(18)13-24/h3,5-6,8-12H,1,4,7,14H2,2H3,(H2,25,26,27,28)/b19-11+
InChIKeyMBFCQAVPSVWVMM-YBFXNURJSA-N
XLogP3.44
TPSA100.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.44
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-[[4-[(Z)-(2,5-dioxoimidazolidin-4-ylidene)methyl]-2-ethoxy-6-prop-2-enylphenoxy]methyl]benzonitrile
CID 7311779
2-[[2-ethoxy-4-[(Z)-(5-oxo-1-propyl-2-sulfanylideneimidazolidin-4-ylidene)methyl]-6-prop-2-enylphenoxy]methyl]benzonitrile
CID 126083038
(5E)-5-[[3-ethoxy-4-[(4-iodophenyl)methoxy]-5-prop-2-enylphenyl]methylidene]imidazolidine-2,4-dione
CID 126062878
2-[[4-[(E)-[1-(4-bromophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-ethoxy-6-prop-2-enylphenoxy]methyl]benzonitrile
CID 124533532
2-[[2-ethoxy-4-[(1-ethyl-3-methyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]-6-prop-2-enylphenoxy]methyl]benzonitrile
CID 1003898
5-[(3-ethoxy-4-phenylmethoxy-5-prop-2-enylphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 126073284
2-[[2-ethoxy-4-[(Z)-(3-methyl-5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-ylidene)methyl]-6-prop-2-enylphenoxy]methyl]benzonitrile
CID 126045893
3-[5-[[4-[(2-cyanophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]methylidene]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]benzoic acid
CID 3325739
2-[[4-[(E)-[3-[(2S)-butan-2-yl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxy-6-prop-2-enylphenoxy]methyl]benzonitrile
CID 126019345
2-[[4-[(E)-[1-(2,5-diethoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-methoxy-6-prop-2-enylphenoxy]methyl]benzonitrile
CID 124532208
2-[[2-chloro-6-ethoxy-4-[(E)-(1-methyl-2,5-dioxoimidazolidin-4-ylidene)methyl]phenoxy]methyl]benzonitrile
CID 126194927
2-[(4-formyl-2-methoxy-6-prop-2-enylphenoxy)methyl]benzonitrile
CID 882546

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(E)-(2,5-dioxoimidazolidin-4-ylidene)methyl]-2-ethoxy-6-prop-2-enylphenoxy]methyl]benzonitrile?
The IUPAC name of 2-[[4-[(E)-(2,5-dioxoimidazolidin-4-ylidene)methyl]-2-ethoxy-6-prop-2-enylphenoxy]methyl]benzonitrile (CID 1019114) is 2-[[4-[(E)-(2,5-dioxoimidazolidin-4-ylidene)methyl]-2-ethoxy-6-prop-2-enylphenoxy]methyl]benzonitrile.
What is the SMILES notation for 2-[[4-[(E)-(2,5-dioxoimidazolidin-4-ylidene)methyl]-2-ethoxy-6-prop-2-enylphenoxy]methyl]benzonitrile?
The canonical SMILES for 2-[[4-[(E)-(2,5-dioxoimidazolidin-4-ylidene)methyl]-2-ethoxy-6-prop-2-enylphenoxy]methyl]benzonitrile is C=CCc1cc(/C=C2/NC(=O)NC2=O)cc(OCC)c1OCc1ccccc1C#N.
What is the InChIKey of 2-[[4-[(E)-(2,5-dioxoimidazolidin-4-ylidene)methyl]-2-ethoxy-6-prop-2-enylphenoxy]methyl]benzonitrile?
The InChIKey is MBFCQAVPSVWVMM-YBFXNURJSA-N. The full InChI is InChI=1S/C23H21N3O4/c1-3-7-16-10-15(11-19-22(27)26-23(28)25-19)12-20(29-4-2)21(16)30-14-18-9-6-5-8-17(18)13-24/h3,5-6,8-12H,1,4,7,14H2,2H3,(H2,25,26,27,28)/b19-11+.
What are the key properties of 2-[[4-[(E)-(2,5-dioxoimidazolidin-4-ylidene)methyl]-2-ethoxy-6-prop-2-enylphenoxy]methyl]benzonitrile?
2-[[4-[(E)-(2,5-dioxoimidazolidin-4-ylidene)methyl]-2-ethoxy-6-prop-2-enylphenoxy]methyl]benzonitrile has a molecular weight of 403.44 g/mol, XLogP of 3.44, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(E)-(2,5-dioxoimidazolidin-4-ylidene)methyl]-2-ethoxy-6-prop-2-enylphenoxy]methyl]benzonitrile is sourced from PubChem (CID 1019114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).