2-[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-6-(trifluoromethyl)pyran-4-ylidene]propanedinitrile

C19H14F3N3O — CID 102272653

IUPAC2-[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-6-(trifluoromethyl)pyran-4-ylidene]propanedinitrile
SMILESCN(C)c1ccc(/C=C/C2=CC(=C(C#N)C#N)C=C(C(F)(F)F)O2)cc1
InChIInChI=1S/C19H14F3N3O/c1-25(2)16-6-3-13(4-7-16)5-8-17-9-14(15(11-23)12-24)10-18(26-17)19(20,21)22/h3-10H,1-2H3/b8-5+
InChIKeyBZQASWUDAMHMPF-VMPITWQZSA-N
MW357.34 g/mol
LogP4.47
Rot. Bonds3

About 2-[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-6-(trifluoromethyl)pyran-4-ylidene]propanedinitrile

2-[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-6-(trifluoromethyl)pyran-4-ylidene]propanedinitrile (PubChem CID 102272653) has the molecular formula C19H14F3N3O and a molecular weight of 357.34 g/mol. Its IUPAC name is 2-[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-6-(trifluoromethyl)pyran-4-ylidene]propanedinitrile.

Molecular Properties

Compound Name2-[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-6-(trifluoromethyl)pyran-4-ylidene]propanedinitrile
PubChem CID102272653
Molecular FormulaC19H14F3N3O
Molecular Weight357.34 g/mol
Exact Mass357.11
IUPAC Name2-[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-6-(trifluoromethyl)pyran-4-ylidene]propanedinitrile
SMILESCN(C)c1ccc(/C=C/C2=CC(=C(C#N)C#N)C=C(C(F)(F)F)O2)cc1
InChIInChI=1S/C19H14F3N3O/c1-25(2)16-6-3-13(4-7-16)5-8-17-9-14(15(11-23)12-24)10-18(26-17)19(20,21)22/h3-10H,1-2H3/b8-5+
InChIKeyBZQASWUDAMHMPF-VMPITWQZSA-N
XLogP4.47
TPSA60.05 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.34
LogP ≤ 54.47
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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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-6-(trifluoromethyl)pyran-4-ylidene]propanedinitrile?
The IUPAC name of 2-[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-6-(trifluoromethyl)pyran-4-ylidene]propanedinitrile (CID 102272653) is 2-[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-6-(trifluoromethyl)pyran-4-ylidene]propanedinitrile.
What is the SMILES notation for 2-[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-6-(trifluoromethyl)pyran-4-ylidene]propanedinitrile?
The canonical SMILES for 2-[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-6-(trifluoromethyl)pyran-4-ylidene]propanedinitrile is CN(C)c1ccc(/C=C/C2=CC(=C(C#N)C#N)C=C(C(F)(F)F)O2)cc1.
What is the InChIKey of 2-[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-6-(trifluoromethyl)pyran-4-ylidene]propanedinitrile?
The InChIKey is BZQASWUDAMHMPF-VMPITWQZSA-N. The full InChI is InChI=1S/C19H14F3N3O/c1-25(2)16-6-3-13(4-7-16)5-8-17-9-14(15(11-23)12-24)10-18(26-17)19(20,21)22/h3-10H,1-2H3/b8-5+.
What are the key properties of 2-[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-6-(trifluoromethyl)pyran-4-ylidene]propanedinitrile?
2-[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-6-(trifluoromethyl)pyran-4-ylidene]propanedinitrile has a molecular weight of 357.34 g/mol, XLogP of 4.47, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-6-(trifluoromethyl)pyran-4-ylidene]propanedinitrile is sourced from PubChem (CID 102272653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).