2-(5-methyl-4-oxo-1-phenylhex-1-en-2-yl)benzonitrile

C20H19NO — CID 57321447

IUPAC2-(5-methyl-4-oxo-1-phenylhex-1-en-2-yl)benzonitrile
SMILESCC(C)C(=O)CC(=Cc1ccccc1)c1ccccc1C#N
InChIInChI=1S/C20H19NO/c1-15(2)20(22)13-18(12-16-8-4-3-5-9-16)19-11-7-6-10-17(19)14-21/h3-12,15H,13H2,1-2H3
InChIKeyIRRNBLAUXRKUOW-UHFFFAOYSA-N
MW289.38 g/mol
LogP4.71
Rot. Bonds5

About 2-(5-methyl-4-oxo-1-phenylhex-1-en-2-yl)benzonitrile

2-(5-methyl-4-oxo-1-phenylhex-1-en-2-yl)benzonitrile (PubChem CID 57321447) has the molecular formula C20H19NO and a molecular weight of 289.38 g/mol. Its IUPAC name is 2-(5-methyl-4-oxo-1-phenylhex-1-en-2-yl)benzonitrile.

Molecular Properties

Compound Name2-(5-methyl-4-oxo-1-phenylhex-1-en-2-yl)benzonitrile
PubChem CID57321447
Molecular FormulaC20H19NO
Molecular Weight289.38 g/mol
Exact Mass289.15
IUPAC Name2-(5-methyl-4-oxo-1-phenylhex-1-en-2-yl)benzonitrile
SMILESCC(C)C(=O)CC(=Cc1ccccc1)c1ccccc1C#N
InChIInChI=1S/C20H19NO/c1-15(2)20(22)13-18(12-16-8-4-3-5-9-16)19-11-7-6-10-17(19)14-21/h3-12,15H,13H2,1-2H3
InChIKeyIRRNBLAUXRKUOW-UHFFFAOYSA-N
XLogP4.71
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(5-methyl-4-oxo-1-phenylhex-1-en-2-yl)benzonitrile?
The IUPAC name of 2-(5-methyl-4-oxo-1-phenylhex-1-en-2-yl)benzonitrile (CID 57321447) is 2-(5-methyl-4-oxo-1-phenylhex-1-en-2-yl)benzonitrile.
What is the SMILES notation for 2-(5-methyl-4-oxo-1-phenylhex-1-en-2-yl)benzonitrile?
The canonical SMILES for 2-(5-methyl-4-oxo-1-phenylhex-1-en-2-yl)benzonitrile is CC(C)C(=O)CC(=Cc1ccccc1)c1ccccc1C#N.
What is the InChIKey of 2-(5-methyl-4-oxo-1-phenylhex-1-en-2-yl)benzonitrile?
The InChIKey is IRRNBLAUXRKUOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19NO/c1-15(2)20(22)13-18(12-16-8-4-3-5-9-16)19-11-7-6-10-17(19)14-21/h3-12,15H,13H2,1-2H3.
What are the key properties of 2-(5-methyl-4-oxo-1-phenylhex-1-en-2-yl)benzonitrile?
2-(5-methyl-4-oxo-1-phenylhex-1-en-2-yl)benzonitrile has a molecular weight of 289.38 g/mol, XLogP of 4.71, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-methyl-4-oxo-1-phenylhex-1-en-2-yl)benzonitrile is sourced from PubChem (CID 57321447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).