2-[(E)-2-(5-ethoxy-4-formyl-2-methylphenyl)ethenyl]-6-phenylbenzonitrile

C25H21NO2 — CID 170291113

IUPAC2-[(E)-2-(5-ethoxy-4-formyl-2-methylphenyl)ethenyl]-6-phenylbenzonitrile
SMILESCCOc1cc(/C=C/c2cccc(-c3ccccc3)c2C#N)c(C)cc1C=O
InChIInChI=1S/C25H21NO2/c1-3-28-25-15-21(18(2)14-22(25)17-27)13-12-20-10-7-11-23(24(20)16-26)19-8-5-4-6-9-19/h4-15,17H,3H2,1-2H3/b13-12+
InChIKeySLKRQWDCHWSAAE-OUKQBFOZSA-N
MW367.45 g/mol
LogP5.92
Rot. Bonds6

About 2-[(E)-2-(5-ethoxy-4-formyl-2-methylphenyl)ethenyl]-6-phenylbenzonitrile

2-[(E)-2-(5-ethoxy-4-formyl-2-methylphenyl)ethenyl]-6-phenylbenzonitrile (PubChem CID 170291113) has the molecular formula C25H21NO2 and a molecular weight of 367.45 g/mol. Its IUPAC name is 2-[(E)-2-(5-ethoxy-4-formyl-2-methylphenyl)ethenyl]-6-phenylbenzonitrile.

Molecular Properties

Compound Name2-[(E)-2-(5-ethoxy-4-formyl-2-methylphenyl)ethenyl]-6-phenylbenzonitrile
PubChem CID170291113
Molecular FormulaC25H21NO2
Molecular Weight367.45 g/mol
Exact Mass367.16
IUPAC Name2-[(E)-2-(5-ethoxy-4-formyl-2-methylphenyl)ethenyl]-6-phenylbenzonitrile
SMILESCCOc1cc(/C=C/c2cccc(-c3ccccc3)c2C#N)c(C)cc1C=O
InChIInChI=1S/C25H21NO2/c1-3-28-25-15-21(18(2)14-22(25)17-27)13-12-20-10-7-11-23(24(20)16-26)19-8-5-4-6-9-19/h4-15,17H,3H2,1-2H3/b13-12+
InChIKeySLKRQWDCHWSAAE-OUKQBFOZSA-N
XLogP5.92
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.45
LogP ≤ 55.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[(E)-2-(5-ethoxy-4-formyl-2-methylphenyl)ethenyl]-6-phenylbenzonitrile 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-[(E)-2-(5-ethoxy-4-formyl-2-methylphenyl)ethenyl]-6-phenylbenzonitrile?
The IUPAC name of 2-[(E)-2-(5-ethoxy-4-formyl-2-methylphenyl)ethenyl]-6-phenylbenzonitrile (CID 170291113) is 2-[(E)-2-(5-ethoxy-4-formyl-2-methylphenyl)ethenyl]-6-phenylbenzonitrile.
What is the SMILES notation for 2-[(E)-2-(5-ethoxy-4-formyl-2-methylphenyl)ethenyl]-6-phenylbenzonitrile?
The canonical SMILES for 2-[(E)-2-(5-ethoxy-4-formyl-2-methylphenyl)ethenyl]-6-phenylbenzonitrile is CCOc1cc(/C=C/c2cccc(-c3ccccc3)c2C#N)c(C)cc1C=O.
What is the InChIKey of 2-[(E)-2-(5-ethoxy-4-formyl-2-methylphenyl)ethenyl]-6-phenylbenzonitrile?
The InChIKey is SLKRQWDCHWSAAE-OUKQBFOZSA-N. The full InChI is InChI=1S/C25H21NO2/c1-3-28-25-15-21(18(2)14-22(25)17-27)13-12-20-10-7-11-23(24(20)16-26)19-8-5-4-6-9-19/h4-15,17H,3H2,1-2H3/b13-12+.
What are the key properties of 2-[(E)-2-(5-ethoxy-4-formyl-2-methylphenyl)ethenyl]-6-phenylbenzonitrile?
2-[(E)-2-(5-ethoxy-4-formyl-2-methylphenyl)ethenyl]-6-phenylbenzonitrile has a molecular weight of 367.45 g/mol, XLogP of 5.92, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-(5-ethoxy-4-formyl-2-methylphenyl)ethenyl]-6-phenylbenzonitrile is sourced from PubChem (CID 170291113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).