(2E)-2-[2-[(E)-2-[4-(dibutylamino)phenyl]ethenyl]-6-methylpyran-4-ylidene]-2-isocyanoacetonitrile

C25H29N3O — CID 20778341

IUPAC(2E)-2-[2-[(E)-2-[4-(dibutylamino)phenyl]ethenyl]-6-methylpyran-4-ylidene]-2-isocyanoacetonitrile
SMILES[C-]#[N+]/C(C#N)=C1\C=C(C)OC(/C=C/c2ccc(N(CCCC)CCCC)cc2)=C1
InChIInChI=1S/C25H29N3O/c1-5-7-15-28(16-8-6-2)23-12-9-21(10-13-23)11-14-24-18-22(17-20(3)29-24)25(19-26)27-4/h9-14,17-18H,5-8,15-16H2,1-3H3/b14-11+,25-22+
InChIKeyFQUVNZQKMCXBQC-CSIAADISSA-N
MW387.53 g/mol
LogP6.62
Rot. Bonds9

About (2E)-2-[2-[(E)-2-[4-(dibutylamino)phenyl]ethenyl]-6-methylpyran-4-ylidene]-2-isocyanoacetonitrile

(2E)-2-[2-[(E)-2-[4-(dibutylamino)phenyl]ethenyl]-6-methylpyran-4-ylidene]-2-isocyanoacetonitrile (PubChem CID 20778341) has the molecular formula C25H29N3O and a molecular weight of 387.53 g/mol. Its IUPAC name is (2E)-2-[2-[(E)-2-[4-(dibutylamino)phenyl]ethenyl]-6-methylpyran-4-ylidene]-2-isocyanoacetonitrile.

Molecular Properties

Compound Name(2E)-2-[2-[(E)-2-[4-(dibutylamino)phenyl]ethenyl]-6-methylpyran-4-ylidene]-2-isocyanoacetonitrile
PubChem CID20778341
Molecular FormulaC25H29N3O
Molecular Weight387.53 g/mol
Exact Mass387.23
IUPAC Name(2E)-2-[2-[(E)-2-[4-(dibutylamino)phenyl]ethenyl]-6-methylpyran-4-ylidene]-2-isocyanoacetonitrile
SMILES[C-]#[N+]/C(C#N)=C1\C=C(C)OC(/C=C/c2ccc(N(CCCC)CCCC)cc2)=C1
InChIInChI=1S/C25H29N3O/c1-5-7-15-28(16-8-6-2)23-12-9-21(10-13-23)11-14-24-18-22(17-20(3)29-24)25(19-26)27-4/h9-14,17-18H,5-8,15-16H2,1-3H3/b14-11+,25-22+
InChIKeyFQUVNZQKMCXBQC-CSIAADISSA-N
XLogP6.62
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.53
LogP ≤ 56.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Related Compounds

(2E)-2-[2-[(E)-2-(4-carbazol-9-ylphenyl)ethenyl]-6-[(E)-2-[4-(diethylamino)phenyl]ethenyl]pyran-4-ylidene]-2-isocyanoacetonitrile
CID 59700489
2-[2-tert-butyl-6-[2-[4-[2-[4-(N-phenylanilino)phenyl]ethenyl]phenyl]ethenyl]pyran-4-ylidene]-2-isocyanoacetonitrile
CID 76646204
4-(diisocyanomethylidene)-2,6-dimethylpyran;N-[4-[(E)-2-[4-[(E)-2-[4-(diisocyanomethylidene)-6-methylpyran-2-yl]ethenyl]phenyl]ethenyl]phenyl]-4-methyl-N-(4-methylphenyl)aniline
CID 162250897
2-[2-methyl-6-[2-[4-(N-phenylanilino)phenyl]ethenyl]pyran-4-ylidene]propanedinitrile
CID 91995005
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
3-[(E)-2-[(4E)-4-[cyano(isocyano)methylidene]-6-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]pyran-2-yl]ethenyl]-7-(diethylamino)-2-oxochromene-4-carbonitrile
CID 23385437
2-[4-[(E)-2-[4-(dicyanomethylidene)-6-methylpyran-2-yl]ethenyl]-N-[2-(3-triethoxysilylpropylcarbamoyloxy)ethyl]anilino]ethyl N-(3-triethoxysilylpropyl)carbamate
CID 100959682
2,4,6-tris[2-[4-[2-[4-(dibutylamino)phenyl]ethenyl]phenyl]ethenyl]benzene-1,3,5-tricarbonitrile
CID 91322161
(2E)-2-[2-[(E)-2-[7-(dimethylamino)-2-oxochromen-3-yl]ethenyl]-6-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]pyran-4-ylidene]-2-isocyanoacetonitrile
CID 59911660
2-[2-[2-(4-bromophenyl)ethenyl]-6-methylpyran-4-ylidene]propanedinitrile
CID 154574111
(2E)-2-[4-[4-(dibutylamino)phenyl]-3-isocyano-5-oxopyrrol-2-ylidene]-2-isocyanoacetonitrile
CID 140607598
(Z)-3-[4-(dibutylamino)phenyl]-2-[4-[(Z)-1-isocyano-2-(4-methylphenyl)ethenyl]phenyl]prop-2-enenitrile
CID 158938003

Frequently Asked Questions

What is the IUPAC name of (2E)-2-[2-[(E)-2-[4-(dibutylamino)phenyl]ethenyl]-6-methylpyran-4-ylidene]-2-isocyanoacetonitrile?
The IUPAC name of (2E)-2-[2-[(E)-2-[4-(dibutylamino)phenyl]ethenyl]-6-methylpyran-4-ylidene]-2-isocyanoacetonitrile (CID 20778341) is (2E)-2-[2-[(E)-2-[4-(dibutylamino)phenyl]ethenyl]-6-methylpyran-4-ylidene]-2-isocyanoacetonitrile.
What is the SMILES notation for (2E)-2-[2-[(E)-2-[4-(dibutylamino)phenyl]ethenyl]-6-methylpyran-4-ylidene]-2-isocyanoacetonitrile?
The canonical SMILES for (2E)-2-[2-[(E)-2-[4-(dibutylamino)phenyl]ethenyl]-6-methylpyran-4-ylidene]-2-isocyanoacetonitrile is [C-]#[N+]/C(C#N)=C1\C=C(C)OC(/C=C/c2ccc(N(CCCC)CCCC)cc2)=C1.
What is the InChIKey of (2E)-2-[2-[(E)-2-[4-(dibutylamino)phenyl]ethenyl]-6-methylpyran-4-ylidene]-2-isocyanoacetonitrile?
The InChIKey is FQUVNZQKMCXBQC-CSIAADISSA-N. The full InChI is InChI=1S/C25H29N3O/c1-5-7-15-28(16-8-6-2)23-12-9-21(10-13-23)11-14-24-18-22(17-20(3)29-24)25(19-26)27-4/h9-14,17-18H,5-8,15-16H2,1-3H3/b14-11+,25-22+.
What are the key properties of (2E)-2-[2-[(E)-2-[4-(dibutylamino)phenyl]ethenyl]-6-methylpyran-4-ylidene]-2-isocyanoacetonitrile?
(2E)-2-[2-[(E)-2-[4-(dibutylamino)phenyl]ethenyl]-6-methylpyran-4-ylidene]-2-isocyanoacetonitrile has a molecular weight of 387.53 g/mol, XLogP of 6.62, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[2-[(E)-2-[4-(dibutylamino)phenyl]ethenyl]-6-methylpyran-4-ylidene]-2-isocyanoacetonitrile is sourced from PubChem (CID 20778341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).