(2Z)-2-isocyano-2-[6-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]-2,3-dihydropyran-4-ylidene]acetonitrile

C28H21N3O — CID 20611692

IUPAC(2Z)-2-isocyano-2-[6-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]-2,3-dihydropyran-4-ylidene]acetonitrile
SMILES[C-]#[N+]/C(C#N)=C1\C=C(/C=C/c2ccc(N(c3ccccc3)c3ccccc3)cc2)OCC1
InChIInChI=1S/C28H21N3O/c1-30-28(21-29)23-18-19-32-27(20-23)17-14-22-12-15-26(16-13-22)31(24-8-4-2-5-9-24)25-10-6-3-7-11-25/h2-17,20H,18-19H2/b17-14+,28-23-
InChIKeyXSXKDMABFHTQQU-HPMLAZENSA-N
MW415.50 g/mol
LogP7.17
Rot. Bonds5

About (2Z)-2-isocyano-2-[6-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]-2,3-dihydropyran-4-ylidene]acetonitrile

(2Z)-2-isocyano-2-[6-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]-2,3-dihydropyran-4-ylidene]acetonitrile (PubChem CID 20611692) has the molecular formula C28H21N3O and a molecular weight of 415.50 g/mol. Its IUPAC name is (2Z)-2-isocyano-2-[6-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]-2,3-dihydropyran-4-ylidene]acetonitrile.

Molecular Properties

Compound Name(2Z)-2-isocyano-2-[6-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]-2,3-dihydropyran-4-ylidene]acetonitrile
PubChem CID20611692
Molecular FormulaC28H21N3O
Molecular Weight415.50 g/mol
Exact Mass415.17
IUPAC Name(2Z)-2-isocyano-2-[6-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]-2,3-dihydropyran-4-ylidene]acetonitrile
SMILES[C-]#[N+]/C(C#N)=C1\C=C(/C=C/c2ccc(N(c3ccccc3)c3ccccc3)cc2)OCC1
InChIInChI=1S/C28H21N3O/c1-30-28(21-29)23-18-19-32-27(20-23)17-14-22-12-15-26(16-13-22)31(24-8-4-2-5-9-24)25-10-6-3-7-11-25/h2-17,20H,18-19H2/b17-14+,28-23-
InChIKeyXSXKDMABFHTQQU-HPMLAZENSA-N
XLogP7.17
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.50
LogP ≤ 57.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2Z)-2-[6-[(E)-2-[4-[ethyl(methyl)amino]phenyl]ethenyl]-2,3-dihydropyran-4-ylidene]-2-isocyanoacetonitrile
CID 59107498
2-[6-[2-[4-[ethyl(methyl)amino]phenyl]ethenyl]-2,3-dihydropyran-4-ylidene]-2-isocyanoacetonitrile
CID 72518748
(2Z)-2-[6-[(E)-2-[4-(diethylamino)phenyl]ethenyl]-2,3-dihydropyran-4-ylidene]-2-isocyanoacetonitrile;(2Z)-2-[6-[(E)-2-[4-[ethyl(methyl)amino]phenyl]ethenyl]-2,3-dihydropyran-4-ylidene]-2-isocyanoacetonitrile;(2Z)-2-isocyano-2-[6-[(E)-2-[4-(4-methoxy-N-methylanilino)phenyl]ethenyl]-2,3-dihydropyran-4-ylidene]acetonitrile;(2Z)-2-isocyano-2-[6-[(E)-2-[4-(N-methylanilino)phenyl]ethenyl]-2,3-dihydropyran-4-ylidene]acetonitrile;(2Z)-2-isocyano-2-[6-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]-2,3-dihydropyran-4-ylidene]acetonitrile
CID 158847947
(2Z)-2-[6-[(E)-2-(4-carbazol-9-ylphenyl)ethenyl]-2,3-dihydropyran-4-ylidene]-2-isocyanoacetonitrile
CID 20611683
(2Z)-2-isocyano-2-[6-[(E)-2-[4-(4-phenylpiperidin-1-yl)phenyl]ethenyl]-2,3-dihydropyran-4-ylidene]acetonitrile
CID 20611786
2-[2-tert-butyl-6-[2-[4-[2-[4-(N-phenylanilino)phenyl]ethenyl]phenyl]ethenyl]pyran-4-ylidene]-2-isocyanoacetonitrile
CID 76646204
(2E)-2-isocyano-2-[8-methyl-2-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]-5,6,7,8-tetrahydrochromen-4-ylidene]acetonitrile
CID 140728740
2-[2-tert-butyl-4-[cyano(isocyano)methylidene]-6-[2-[4-(N-phenylanilino)phenyl]ethenyl]pyrano[3,2-b]pyran-8-ylidene]-2-isocyanoacetonitrile
CID 76646203
(2E)-2-isocyano-2-[7-[(E)-2-[4-(N-naphthalen-1-ylanilino)phenyl]ethenyl]-6-oxaspiro[4.5]dec-7-en-9-ylidene]acetonitrile
CID 158452716
(2Z)-2-[6-[(E)-2-[4-[4-(dimethylamino)-N-methylanilino]phenyl]ethenyl]-2,2-diphenyl-3H-pyran-4-ylidene]-2-isocyanoacetonitrile;(2Z)-2-[2,2-diphenyl-6-[(E)-2-[4-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]ethenyl]-3H-pyran-4-ylidene]-2-isocyanoacetonitrile;(2E)-2-isocyano-2-[6-[(E)-2-[4-(N-methylanilino)phenyl]ethenyl]-2,2-diphenyl-3H-pyran-4-ylidene]acetonitrile;(2E)-2-isocyano-2-[6-[(E)-2-[4-[4-methyl-N-(5,6,7,8-tetrahydronaphthalen-1-yl)anilino]phenyl]ethenyl]-2,2-diphenyl-3H-pyran-4-ylidene]acetonitrile
CID 159720471
(2Z)-2-[7-[(E)-2-[4-(diethylamino)phenyl]ethenyl]-6-oxaspiro[4.5]dec-7-en-9-ylidene]-2-isocyanoacetonitrile;(2Z)-2-isocyano-2-[7-[(E)-2-[4-(4-methoxy-N-methylanilino)phenyl]ethenyl]-6-oxaspiro[4.5]dec-7-en-9-ylidene]acetonitrile;(2Z)-2-isocyano-2-[7-[(E)-2-[4-(N-methylanilino)phenyl]ethenyl]-6-oxaspiro[4.5]dec-7-en-9-ylidene]acetonitrile;(2Z)-2-isocyano-2-[7-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]-6-oxaspiro[4.5]dec-7-en-9-ylidene]acetonitrile
CID 161473366
(2Z)-2-isocyano-2-[6-[(E)-2-(4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-2,3-dihydropyran-4-ylidene]acetonitrile
CID 59107495

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-isocyano-2-[6-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]-2,3-dihydropyran-4-ylidene]acetonitrile?
The IUPAC name of (2Z)-2-isocyano-2-[6-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]-2,3-dihydropyran-4-ylidene]acetonitrile (CID 20611692) is (2Z)-2-isocyano-2-[6-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]-2,3-dihydropyran-4-ylidene]acetonitrile.
What is the SMILES notation for (2Z)-2-isocyano-2-[6-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]-2,3-dihydropyran-4-ylidene]acetonitrile?
The canonical SMILES for (2Z)-2-isocyano-2-[6-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]-2,3-dihydropyran-4-ylidene]acetonitrile is [C-]#[N+]/C(C#N)=C1\C=C(/C=C/c2ccc(N(c3ccccc3)c3ccccc3)cc2)OCC1.
What is the InChIKey of (2Z)-2-isocyano-2-[6-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]-2,3-dihydropyran-4-ylidene]acetonitrile?
The InChIKey is XSXKDMABFHTQQU-HPMLAZENSA-N. The full InChI is InChI=1S/C28H21N3O/c1-30-28(21-29)23-18-19-32-27(20-23)17-14-22-12-15-26(16-13-22)31(24-8-4-2-5-9-24)25-10-6-3-7-11-25/h2-17,20H,18-19H2/b17-14+,28-23-.
What are the key properties of (2Z)-2-isocyano-2-[6-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]-2,3-dihydropyran-4-ylidene]acetonitrile?
(2Z)-2-isocyano-2-[6-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]-2,3-dihydropyran-4-ylidene]acetonitrile has a molecular weight of 415.50 g/mol, XLogP of 7.17, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-isocyano-2-[6-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]-2,3-dihydropyran-4-ylidene]acetonitrile is sourced from PubChem (CID 20611692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).