2-[3-[2-[4-(dimethylamino)phenyl]ethenyl]-5-methylpyran-4-ylidene]propanedinitrile

C19H17N3O — CID 90773199

IUPAC2-[3-[2-[4-(dimethylamino)phenyl]ethenyl]-5-methylpyran-4-ylidene]propanedinitrile
SMILESCC1=COC=C(C=Cc2ccc(N(C)C)cc2)C1=C(C#N)C#N
InChIInChI=1S/C19H17N3O/c1-14-12-23-13-16(19(14)17(10-20)11-21)7-4-15-5-8-18(9-6-15)22(2)3/h4-9,12-13H,1-3H3
InChIKeyQFDOVSSHXSOVBJ-UHFFFAOYSA-N
MW303.37 g/mol
LogP3.93
Rot. Bonds3

About 2-[3-[2-[4-(dimethylamino)phenyl]ethenyl]-5-methylpyran-4-ylidene]propanedinitrile

2-[3-[2-[4-(dimethylamino)phenyl]ethenyl]-5-methylpyran-4-ylidene]propanedinitrile (PubChem CID 90773199) has the molecular formula C19H17N3O and a molecular weight of 303.37 g/mol. Its IUPAC name is 2-[3-[2-[4-(dimethylamino)phenyl]ethenyl]-5-methylpyran-4-ylidene]propanedinitrile.

Molecular Properties

Compound Name2-[3-[2-[4-(dimethylamino)phenyl]ethenyl]-5-methylpyran-4-ylidene]propanedinitrile
PubChem CID90773199
Molecular FormulaC19H17N3O
Molecular Weight303.37 g/mol
Exact Mass303.14
IUPAC Name2-[3-[2-[4-(dimethylamino)phenyl]ethenyl]-5-methylpyran-4-ylidene]propanedinitrile
SMILESCC1=COC=C(C=Cc2ccc(N(C)C)cc2)C1=C(C#N)C#N
InChIInChI=1S/C19H17N3O/c1-14-12-23-13-16(19(14)17(10-20)11-21)7-4-15-5-8-18(9-6-15)22(2)3/h4-9,12-13H,1-3H3
InChIKeyQFDOVSSHXSOVBJ-UHFFFAOYSA-N
XLogP3.93
TPSA60.05 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.37
LogP ≤ 53.93
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': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Related Compounds

4-[(Z)-2-[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]phenyl]ethenyl]-N,N-dimethylaniline
CID 92530704
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-[3-(dicyanomethylidene)-2-[[7-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]methylidene]inden-1-ylidene]propanedinitrile
CID 11027931
2-[2-[2-[4-(dimethylamino)phenyl]ethenyl]chromen-4-ylidene]propanedinitrile
CID 91995002
2,4,6-tris[(E)-2-[4-(dimethylamino)phenyl]ethenyl]benzene-1,3,5-tricarbonitrile
CID 101132247
2-[3-[2-[4-(dimethylamino)phenyl]ethenyl]-5-methyl-4-(2H-pyran-2-yl)cyclohexa-2,4-dien-1-ylidene]propanedinitrile
CID 175361903
2-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enylidene]propanedinitrile
CID 14470354
2-[(2Z)-2-[[7-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile
CID 11016465
2-[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-6-[(E)-2-(4-methoxyphenyl)ethenyl]pyran-4-ylidene]propanedinitrile
CID 101087473
2-[2-[2-[4-(dimethylamino)phenyl]ethenyl]-6-phenylpyran-4-ylidene]propanedinitrile
CID 632530
4-N-[4-[(E)-2-[4-[(E)-2-[4-[4-(dimethylamino)-N-[4-(dimethylamino)phenyl]anilino]phenyl]ethenyl]phenyl]ethenyl]phenyl]-4-N-[4-(dimethylamino)phenyl]-1-N,1-N-dimethylbenzene-1,4-diamine
CID 166784252
2-[3-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-5,5-dimethylcyclohex-2-en-1-ylidene]propanedinitrile
CID 6024327

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-[4-(dimethylamino)phenyl]ethenyl]-5-methylpyran-4-ylidene]propanedinitrile?
The IUPAC name of 2-[3-[2-[4-(dimethylamino)phenyl]ethenyl]-5-methylpyran-4-ylidene]propanedinitrile (CID 90773199) is 2-[3-[2-[4-(dimethylamino)phenyl]ethenyl]-5-methylpyran-4-ylidene]propanedinitrile.
What is the SMILES notation for 2-[3-[2-[4-(dimethylamino)phenyl]ethenyl]-5-methylpyran-4-ylidene]propanedinitrile?
The canonical SMILES for 2-[3-[2-[4-(dimethylamino)phenyl]ethenyl]-5-methylpyran-4-ylidene]propanedinitrile is CC1=COC=C(C=Cc2ccc(N(C)C)cc2)C1=C(C#N)C#N.
What is the InChIKey of 2-[3-[2-[4-(dimethylamino)phenyl]ethenyl]-5-methylpyran-4-ylidene]propanedinitrile?
The InChIKey is QFDOVSSHXSOVBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3O/c1-14-12-23-13-16(19(14)17(10-20)11-21)7-4-15-5-8-18(9-6-15)22(2)3/h4-9,12-13H,1-3H3.
What are the key properties of 2-[3-[2-[4-(dimethylamino)phenyl]ethenyl]-5-methylpyran-4-ylidene]propanedinitrile?
2-[3-[2-[4-(dimethylamino)phenyl]ethenyl]-5-methylpyran-4-ylidene]propanedinitrile has a molecular weight of 303.37 g/mol, XLogP of 3.93, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-[4-(dimethylamino)phenyl]ethenyl]-5-methylpyran-4-ylidene]propanedinitrile is sourced from PubChem (CID 90773199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).