2-[2-[(E)-2-[4-(diethylamino)phenyl]ethenyl]pyran-4-ylidene]propanedinitrile

C20H19N3O — CID 44548612

IUPAC2-[2-[(E)-2-[4-(diethylamino)phenyl]ethenyl]pyran-4-ylidene]propanedinitrile
SMILESCCN(CC)c1ccc(/C=C/C2=CC(=C(C#N)C#N)C=CO2)cc1
InChIInChI=1S/C20H19N3O/c1-3-23(4-2)19-8-5-16(6-9-19)7-10-20-13-17(11-12-24-20)18(14-21)15-22/h5-13H,3-4H2,1-2H3/b10-7+
InChIKeyTYHUEKWYJFWXGE-JXMROGBWSA-N
MW317.39 g/mol
LogP4.32
Rot. Bonds5

About 2-[2-[(E)-2-[4-(diethylamino)phenyl]ethenyl]pyran-4-ylidene]propanedinitrile

2-[2-[(E)-2-[4-(diethylamino)phenyl]ethenyl]pyran-4-ylidene]propanedinitrile (PubChem CID 44548612) has the molecular formula C20H19N3O and a molecular weight of 317.39 g/mol. Its IUPAC name is 2-[2-[(E)-2-[4-(diethylamino)phenyl]ethenyl]pyran-4-ylidene]propanedinitrile.

Molecular Properties

Compound Name2-[2-[(E)-2-[4-(diethylamino)phenyl]ethenyl]pyran-4-ylidene]propanedinitrile
PubChem CID44548612
Molecular FormulaC20H19N3O
Molecular Weight317.39 g/mol
Exact Mass317.15
IUPAC Name2-[2-[(E)-2-[4-(diethylamino)phenyl]ethenyl]pyran-4-ylidene]propanedinitrile
SMILESCCN(CC)c1ccc(/C=C/C2=CC(=C(C#N)C#N)C=CO2)cc1
InChIInChI=1S/C20H19N3O/c1-3-23(4-2)19-8-5-16(6-9-19)7-10-20-13-17(11-12-24-20)18(14-21)15-22/h5-13H,3-4H2,1-2H3/b10-7+
InChIKeyTYHUEKWYJFWXGE-JXMROGBWSA-N
XLogP4.32
TPSA60.05 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.39
LogP ≤ 54.32
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'}

Analyze 2-[2-[(E)-2-[4-(diethylamino)phenyl]ethenyl]pyran-4-ylidene]propanedinitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(E)-2-[4-(diethylamino)phenyl]ethenyl]pyran-4-ylidene]propanedinitrile?
The IUPAC name of 2-[2-[(E)-2-[4-(diethylamino)phenyl]ethenyl]pyran-4-ylidene]propanedinitrile (CID 44548612) is 2-[2-[(E)-2-[4-(diethylamino)phenyl]ethenyl]pyran-4-ylidene]propanedinitrile.
What is the SMILES notation for 2-[2-[(E)-2-[4-(diethylamino)phenyl]ethenyl]pyran-4-ylidene]propanedinitrile?
The canonical SMILES for 2-[2-[(E)-2-[4-(diethylamino)phenyl]ethenyl]pyran-4-ylidene]propanedinitrile is CCN(CC)c1ccc(/C=C/C2=CC(=C(C#N)C#N)C=CO2)cc1.
What is the InChIKey of 2-[2-[(E)-2-[4-(diethylamino)phenyl]ethenyl]pyran-4-ylidene]propanedinitrile?
The InChIKey is TYHUEKWYJFWXGE-JXMROGBWSA-N. The full InChI is InChI=1S/C20H19N3O/c1-3-23(4-2)19-8-5-16(6-9-19)7-10-20-13-17(11-12-24-20)18(14-21)15-22/h5-13H,3-4H2,1-2H3/b10-7+.
What are the key properties of 2-[2-[(E)-2-[4-(diethylamino)phenyl]ethenyl]pyran-4-ylidene]propanedinitrile?
2-[2-[(E)-2-[4-(diethylamino)phenyl]ethenyl]pyran-4-ylidene]propanedinitrile has a molecular weight of 317.39 g/mol, XLogP of 4.32, 5 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-(diethylamino)phenyl]ethenyl]pyran-4-ylidene]propanedinitrile is sourced from PubChem (CID 44548612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).