2-[(2,4-diphenyl-6,7-dihydro-5H-chromen-8-yl)methylidene]propanedinitrile

C25H18N2O — CID 4244802

IUPAC2-[(2,4-diphenyl-6,7-dihydro-5H-chromen-8-yl)methylidene]propanedinitrile
SMILESN#CC(C#N)=CC1=C2OC(c3ccccc3)=CC(c3ccccc3)=C2CCC1
InChIInChI=1S/C25H18N2O/c26-16-18(17-27)14-21-12-7-13-22-23(19-8-3-1-4-9-19)15-24(28-25(21)22)20-10-5-2-6-11-20/h1-6,8-11,14-15H,7,12-13H2
InChIKeyBZAQGYIWMHOSTB-UHFFFAOYSA-N
MW362.43 g/mol
LogP5.92
Rot. Bonds3

About 2-[(2,4-diphenyl-6,7-dihydro-5H-chromen-8-yl)methylidene]propanedinitrile

2-[(2,4-diphenyl-6,7-dihydro-5H-chromen-8-yl)methylidene]propanedinitrile (PubChem CID 4244802) has the molecular formula C25H18N2O and a molecular weight of 362.43 g/mol. Its IUPAC name is 2-[(2,4-diphenyl-6,7-dihydro-5H-chromen-8-yl)methylidene]propanedinitrile.

Molecular Properties

Compound Name2-[(2,4-diphenyl-6,7-dihydro-5H-chromen-8-yl)methylidene]propanedinitrile
PubChem CID4244802
Molecular FormulaC25H18N2O
Molecular Weight362.43 g/mol
Exact Mass362.14
IUPAC Name2-[(2,4-diphenyl-6,7-dihydro-5H-chromen-8-yl)methylidene]propanedinitrile
SMILESN#CC(C#N)=CC1=C2OC(c3ccccc3)=CC(c3ccccc3)=C2CCC1
InChIInChI=1S/C25H18N2O/c26-16-18(17-27)14-21-12-7-13-22-23(19-8-3-1-4-9-19)15-24(28-25(21)22)20-10-5-2-6-11-20/h1-6,8-11,14-15H,7,12-13H2
InChIKeyBZAQGYIWMHOSTB-UHFFFAOYSA-N
XLogP5.92
TPSA56.81 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.43
LogP ≤ 55.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

Analyze 2-[(2,4-diphenyl-6,7-dihydro-5H-chromen-8-yl)methylidene]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-[(2,4-diphenyl-6,7-dihydro-5H-chromen-8-yl)methylidene]propanedinitrile?
The IUPAC name of 2-[(2,4-diphenyl-6,7-dihydro-5H-chromen-8-yl)methylidene]propanedinitrile (CID 4244802) is 2-[(2,4-diphenyl-6,7-dihydro-5H-chromen-8-yl)methylidene]propanedinitrile.
What is the SMILES notation for 2-[(2,4-diphenyl-6,7-dihydro-5H-chromen-8-yl)methylidene]propanedinitrile?
The canonical SMILES for 2-[(2,4-diphenyl-6,7-dihydro-5H-chromen-8-yl)methylidene]propanedinitrile is N#CC(C#N)=CC1=C2OC(c3ccccc3)=CC(c3ccccc3)=C2CCC1.
What is the InChIKey of 2-[(2,4-diphenyl-6,7-dihydro-5H-chromen-8-yl)methylidene]propanedinitrile?
The InChIKey is BZAQGYIWMHOSTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18N2O/c26-16-18(17-27)14-21-12-7-13-22-23(19-8-3-1-4-9-19)15-24(28-25(21)22)20-10-5-2-6-11-20/h1-6,8-11,14-15H,7,12-13H2.
What are the key properties of 2-[(2,4-diphenyl-6,7-dihydro-5H-chromen-8-yl)methylidene]propanedinitrile?
2-[(2,4-diphenyl-6,7-dihydro-5H-chromen-8-yl)methylidene]propanedinitrile has a molecular weight of 362.43 g/mol, XLogP of 5.92, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,4-diphenyl-6,7-dihydro-5H-chromen-8-yl)methylidene]propanedinitrile is sourced from PubChem (CID 4244802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).