4-[(E)-[(3E)-3-[(4-isocyanophenyl)methylidene]-2-oxo-7-prop-2-enoyl-7-azaspiro[3.4]octan-1-ylidene]methyl]benzonitrile

C26H19N3O2 — CID 157419459

IUPAC4-[(E)-[(3E)-3-[(4-isocyanophenyl)methylidene]-2-oxo-7-prop-2-enoyl-7-azaspiro[3.4]octan-1-ylidene]methyl]benzonitrile
SMILES[C-]#[N+]c1ccc(/C=C2/C(=O)/C(=C/c3ccc(C#N)cc3)C23CCN(C(=O)C=C)C3)cc1
InChIInChI=1S/C26H19N3O2/c1-3-24(30)29-13-12-26(17-29)22(14-18-4-6-20(16-27)7-5-18)25(31)23(26)15-19-8-10-21(28-2)11-9-19/h3-11,14-15H,1,12-13,17H2/b22-14-,23-15-
InChIKeyOGLZBEKTRTVIKL-VMTNTFKOSA-N
MW405.46 g/mol
LogP4.56
Rot. Bonds3

About 4-[(E)-[(3E)-3-[(4-isocyanophenyl)methylidene]-2-oxo-7-prop-2-enoyl-7-azaspiro[3.4]octan-1-ylidene]methyl]benzonitrile

4-[(E)-[(3E)-3-[(4-isocyanophenyl)methylidene]-2-oxo-7-prop-2-enoyl-7-azaspiro[3.4]octan-1-ylidene]methyl]benzonitrile (PubChem CID 157419459) has the molecular formula C26H19N3O2 and a molecular weight of 405.46 g/mol. Its IUPAC name is 4-[(E)-[(3E)-3-[(4-isocyanophenyl)methylidene]-2-oxo-7-prop-2-enoyl-7-azaspiro[3.4]octan-1-ylidene]methyl]benzonitrile.

Molecular Properties

Compound Name4-[(E)-[(3E)-3-[(4-isocyanophenyl)methylidene]-2-oxo-7-prop-2-enoyl-7-azaspiro[3.4]octan-1-ylidene]methyl]benzonitrile
PubChem CID157419459
Molecular FormulaC26H19N3O2
Molecular Weight405.46 g/mol
Exact Mass405.15
IUPAC Name4-[(E)-[(3E)-3-[(4-isocyanophenyl)methylidene]-2-oxo-7-prop-2-enoyl-7-azaspiro[3.4]octan-1-ylidene]methyl]benzonitrile
SMILES[C-]#[N+]c1ccc(/C=C2/C(=O)/C(=C/c3ccc(C#N)cc3)C23CCN(C(=O)C=C)C3)cc1
InChIInChI=1S/C26H19N3O2/c1-3-24(30)29-13-12-26(17-29)22(14-18-4-6-20(16-27)7-5-18)25(31)23(26)15-19-8-10-21(28-2)11-9-19/h3-11,14-15H,1,12-13,17H2/b22-14-,23-15-
InChIKeyOGLZBEKTRTVIKL-VMTNTFKOSA-N
XLogP4.56
TPSA65.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.46
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-[(E)-[(3E)-3-[(4-isocyanophenyl)methylidene]-2-oxo-7-azaspiro[3.5]nonan-1-ylidene]methyl]benzonitrile;4-[(E)-[(3E)-3-[(4-isocyanophenyl)methylidene]-2-oxo-7-(2,2,2-trifluoroacetyl)-7-azaspiro[3.5]nonan-1-ylidene]methyl]benzonitrile;hydrochloride
CID 158063175
4-[(E)-[(5E)-1-[2-(dimethylamino)ethylsulfonyl]-5-[(4-isocyanophenyl)methylidene]-4-oxopiperidin-3-ylidene]methyl]benzonitrile
CID 155655153
4-[(E)-3-(4-methylpiperazin-1-yl)-3-oxoprop-1-enyl]benzonitrile
CID 678137
4-(4-isocyanophenyl)benzonitrile
CID 22899905
1-prop-2-enoyl-3-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]azetidine-3-carbonitrile
CID 171093210
4-[(E)-3-(3,5-dimethylpiperidin-1-yl)-3-oxoprop-1-enyl]benzonitrile
CID 47101248
CID 59711145
CID 59711145
4-[2-[7-[2-(4-isocyanophenyl)ethenyl]phenanthren-2-yl]ethenyl]benzonitrile
CID 76638522
4-[(4-cyanophenyl)-(4-isocyanophenyl)methyl]benzonitrile
CID 59853175
4-[3-oxo-3-(5-oxo-1,4-diazepan-1-yl)prop-1-enyl]benzonitrile
CID 76931950
4-[3-[4-[3-(4-isocyanophenoxy)propyl]-2,3-dioxopiperazin-1-yl]propoxy]benzonitrile
CID 58996405
1-spiro[1,3-benzodioxole-2,3'-pyrrolidine]-1'-ylprop-2-en-1-one
CID 126824922

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-[(3E)-3-[(4-isocyanophenyl)methylidene]-2-oxo-7-prop-2-enoyl-7-azaspiro[3.4]octan-1-ylidene]methyl]benzonitrile?
The IUPAC name of 4-[(E)-[(3E)-3-[(4-isocyanophenyl)methylidene]-2-oxo-7-prop-2-enoyl-7-azaspiro[3.4]octan-1-ylidene]methyl]benzonitrile (CID 157419459) is 4-[(E)-[(3E)-3-[(4-isocyanophenyl)methylidene]-2-oxo-7-prop-2-enoyl-7-azaspiro[3.4]octan-1-ylidene]methyl]benzonitrile.
What is the SMILES notation for 4-[(E)-[(3E)-3-[(4-isocyanophenyl)methylidene]-2-oxo-7-prop-2-enoyl-7-azaspiro[3.4]octan-1-ylidene]methyl]benzonitrile?
The canonical SMILES for 4-[(E)-[(3E)-3-[(4-isocyanophenyl)methylidene]-2-oxo-7-prop-2-enoyl-7-azaspiro[3.4]octan-1-ylidene]methyl]benzonitrile is [C-]#[N+]c1ccc(/C=C2/C(=O)/C(=C/c3ccc(C#N)cc3)C23CCN(C(=O)C=C)C3)cc1.
What is the InChIKey of 4-[(E)-[(3E)-3-[(4-isocyanophenyl)methylidene]-2-oxo-7-prop-2-enoyl-7-azaspiro[3.4]octan-1-ylidene]methyl]benzonitrile?
The InChIKey is OGLZBEKTRTVIKL-VMTNTFKOSA-N. The full InChI is InChI=1S/C26H19N3O2/c1-3-24(30)29-13-12-26(17-29)22(14-18-4-6-20(16-27)7-5-18)25(31)23(26)15-19-8-10-21(28-2)11-9-19/h3-11,14-15H,1,12-13,17H2/b22-14-,23-15-.
What are the key properties of 4-[(E)-[(3E)-3-[(4-isocyanophenyl)methylidene]-2-oxo-7-prop-2-enoyl-7-azaspiro[3.4]octan-1-ylidene]methyl]benzonitrile?
4-[(E)-[(3E)-3-[(4-isocyanophenyl)methylidene]-2-oxo-7-prop-2-enoyl-7-azaspiro[3.4]octan-1-ylidene]methyl]benzonitrile has a molecular weight of 405.46 g/mol, XLogP of 4.56, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-[(3E)-3-[(4-isocyanophenyl)methylidene]-2-oxo-7-prop-2-enoyl-7-azaspiro[3.4]octan-1-ylidene]methyl]benzonitrile is sourced from PubChem (CID 157419459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).