2-[2-[2-[4-(dimethylamino)phenyl]ethenyl]chromen-4-ylidene]propanedinitrile

C22H17N3O — CID 91995002

IUPAC2-[2-[2-[4-(dimethylamino)phenyl]ethenyl]chromen-4-ylidene]propanedinitrile
SMILESCN(C)c1ccc(C=CC2=CC(=C(C#N)C#N)c3ccccc3O2)cc1
InChIInChI=1S/C22H17N3O/c1-25(2)18-10-7-16(8-11-18)9-12-19-13-21(17(14-23)15-24)20-5-3-4-6-22(20)26-19/h3-13H,1-2H3
InChIKeySQDIYJTYABCTAN-UHFFFAOYSA-N
MW339.40 g/mol
LogP4.54
Rot. Bonds3

About 2-[2-[2-[4-(dimethylamino)phenyl]ethenyl]chromen-4-ylidene]propanedinitrile

2-[2-[2-[4-(dimethylamino)phenyl]ethenyl]chromen-4-ylidene]propanedinitrile (PubChem CID 91995002) has the molecular formula C22H17N3O and a molecular weight of 339.40 g/mol. Its IUPAC name is 2-[2-[2-[4-(dimethylamino)phenyl]ethenyl]chromen-4-ylidene]propanedinitrile.

Molecular Properties

Compound Name2-[2-[2-[4-(dimethylamino)phenyl]ethenyl]chromen-4-ylidene]propanedinitrile
PubChem CID91995002
Molecular FormulaC22H17N3O
Molecular Weight339.40 g/mol
Exact Mass339.14
IUPAC Name2-[2-[2-[4-(dimethylamino)phenyl]ethenyl]chromen-4-ylidene]propanedinitrile
SMILESCN(C)c1ccc(C=CC2=CC(=C(C#N)C#N)c3ccccc3O2)cc1
InChIInChI=1S/C22H17N3O/c1-25(2)18-10-7-16(8-11-18)9-12-19-13-21(17(14-23)15-24)20-5-3-4-6-22(20)26-19/h3-13H,1-2H3
InChIKeySQDIYJTYABCTAN-UHFFFAOYSA-N
XLogP4.54
TPSA60.05 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.40
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'ene_cyano_A(19)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Related Compounds

2-[6,7-dimethyl-2-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]chromen-4-ylidene]propanedinitrile
CID 101254090
2-[2-[2-[4-(dimethylamino)phenyl]ethenyl]-6-phenylpyran-4-ylidene]propanedinitrile
CID 632530
2-[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-6-[(E)-2-(4-methoxyphenyl)ethenyl]pyran-4-ylidene]propanedinitrile
CID 101087473
2-[2-[(E)-2-(4-carbazol-9-ylphenyl)ethenyl]-6-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]pyran-4-ylidene]propanedinitrile
CID 87508126
2-[2-[2,6-bis[2-[4-(dimethylamino)phenyl]ethenyl]pyran-4-ylidene]-3-oxoinden-1-ylidene]propanedinitrile;2-[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-6-methylpyran-4-ylidene]indene-1,3-dione;2-[2-methyl-6-[2-[4-(N-phenylanilino)phenyl]ethenyl]pyran-4-ylidene]indene-1,3-dione
CID 162163423
2-[2-methyl-6-[2-[4-(N-phenylanilino)phenyl]ethenyl]pyran-4-ylidene]propanedinitrile
CID 91995005
2-[3-(dicyanomethylidene)-2-[[5-[(E)-2-[5-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]thiophen-2-yl]ethenyl]thiophen-2-yl]methylidene]inden-1-ylidene]propanedinitrile
CID 102370436
[2-chloro-4-[(E)-2-[4-(dicyanomethylidene)chromen-2-yl]ethenyl]phenyl] 2,4-dinitrobenzenesulfonate
CID 132603874
(2E)-2-isocyano-2-[2-[(E)-3-methylbut-1-enyl]chromen-4-ylidene]acetonitrile
CID 153467380
2-[2,6-bis[(E)-2-[4-(N-(4-bromophenyl)anilino)phenyl]ethenyl]pyran-4-ylidene]propanedinitrile
CID 102468803
2-[3-[2-[4-(dimethylamino)phenyl]ethenyl]-5-methylpyran-4-ylidene]propanedinitrile
CID 90773199
N,N-dimethyl-4-[(E)-2-[4-[(E)-2-phenylethenyl]phenyl]ethenyl]aniline
CID 132506209

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[4-(dimethylamino)phenyl]ethenyl]chromen-4-ylidene]propanedinitrile?
The IUPAC name of 2-[2-[2-[4-(dimethylamino)phenyl]ethenyl]chromen-4-ylidene]propanedinitrile (CID 91995002) is 2-[2-[2-[4-(dimethylamino)phenyl]ethenyl]chromen-4-ylidene]propanedinitrile.
What is the SMILES notation for 2-[2-[2-[4-(dimethylamino)phenyl]ethenyl]chromen-4-ylidene]propanedinitrile?
The canonical SMILES for 2-[2-[2-[4-(dimethylamino)phenyl]ethenyl]chromen-4-ylidene]propanedinitrile is CN(C)c1ccc(C=CC2=CC(=C(C#N)C#N)c3ccccc3O2)cc1.
What is the InChIKey of 2-[2-[2-[4-(dimethylamino)phenyl]ethenyl]chromen-4-ylidene]propanedinitrile?
The InChIKey is SQDIYJTYABCTAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N3O/c1-25(2)18-10-7-16(8-11-18)9-12-19-13-21(17(14-23)15-24)20-5-3-4-6-22(20)26-19/h3-13H,1-2H3.
What are the key properties of 2-[2-[2-[4-(dimethylamino)phenyl]ethenyl]chromen-4-ylidene]propanedinitrile?
2-[2-[2-[4-(dimethylamino)phenyl]ethenyl]chromen-4-ylidene]propanedinitrile has a molecular weight of 339.40 g/mol, XLogP of 4.54, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[4-(dimethylamino)phenyl]ethenyl]chromen-4-ylidene]propanedinitrile is sourced from PubChem (CID 91995002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).