2-[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-6-methylpyran-4-ylidene]propanedinitrile;2,2,2-trifluoroacetic acid

C21H18F3N3O3 — CID 22622400

IUPAC2-[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-6-methylpyran-4-ylidene]propanedinitrile;2,2,2-trifluoroacetic acid
SMILESCC1=CC(=C(C#N)C#N)C=C(/C=C/c2ccc(N(C)C)cc2)O1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H17N3O.C2HF3O2/c1-14-10-16(17(12-20)13-21)11-19(23-14)9-6-15-4-7-18(8-5-15)22(2)3;3-2(4,5)1(6)7/h4-11H,1-3H3;(H,6,7)/b9-6+;
InChIKeyXTEXYJPXMRYZBS-MLBSPLJJSA-N
MW417.39 g/mol
LogP4.56
Rot. Bonds3

About 2-[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-6-methylpyran-4-ylidene]propanedinitrile;2,2,2-trifluoroacetic acid

2-[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-6-methylpyran-4-ylidene]propanedinitrile;2,2,2-trifluoroacetic acid (PubChem CID 22622400) has the molecular formula C21H18F3N3O3 and a molecular weight of 417.39 g/mol. Its IUPAC name is 2-[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-6-methylpyran-4-ylidene]propanedinitrile;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-6-methylpyran-4-ylidene]propanedinitrile;2,2,2-trifluoroacetic acid
PubChem CID22622400
Molecular FormulaC21H18F3N3O3
Molecular Weight417.39 g/mol
Exact Mass417.13
IUPAC Name2-[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-6-methylpyran-4-ylidene]propanedinitrile;2,2,2-trifluoroacetic acid
SMILESCC1=CC(=C(C#N)C#N)C=C(/C=C/c2ccc(N(C)C)cc2)O1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H17N3O.C2HF3O2/c1-14-10-16(17(12-20)13-21)11-19(23-14)9-6-15-4-7-18(8-5-15)22(2)3;3-2(4,5)1(6)7/h4-11H,1-3H3;(H,6,7)/b9-6+;
InChIKeyXTEXYJPXMRYZBS-MLBSPLJJSA-N
XLogP4.56
TPSA97.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.39
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-6-methylpyran-4-ylidene]propanedinitrile;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-6-methylpyran-4-ylidene]propanedinitrile;2,2,2-trifluoroacetic acid (CID 22622400) is 2-[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-6-methylpyran-4-ylidene]propanedinitrile;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-6-methylpyran-4-ylidene]propanedinitrile;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-6-methylpyran-4-ylidene]propanedinitrile;2,2,2-trifluoroacetic acid is CC1=CC(=C(C#N)C#N)C=C(/C=C/c2ccc(N(C)C)cc2)O1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-6-methylpyran-4-ylidene]propanedinitrile;2,2,2-trifluoroacetic acid?
The InChIKey is XTEXYJPXMRYZBS-MLBSPLJJSA-N. The full InChI is InChI=1S/C19H17N3O.C2HF3O2/c1-14-10-16(17(12-20)13-21)11-19(23-14)9-6-15-4-7-18(8-5-15)22(2)3;3-2(4,5)1(6)7/h4-11H,1-3H3;(H,6,7)/b9-6+;.
What are the key properties of 2-[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-6-methylpyran-4-ylidene]propanedinitrile;2,2,2-trifluoroacetic acid?
2-[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-6-methylpyran-4-ylidene]propanedinitrile;2,2,2-trifluoroacetic acid has a molecular weight of 417.39 g/mol, XLogP of 4.56, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-6-methylpyran-4-ylidene]propanedinitrile;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 22622400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).