1-[2-(2-phenylethynyl)phenyl]hex-5-en-1-one

C20H18O — CID 10659945

IUPAC1-[2-(2-phenylethynyl)phenyl]hex-5-en-1-one
SMILESC=CCCCC(=O)c1ccccc1C#Cc1ccccc1
InChIInChI=1S/C20H18O/c1-2-3-5-14-20(21)19-13-9-8-12-18(19)16-15-17-10-6-4-7-11-17/h2,4,6-13H,1,3,5,14H2
InChIKeyKUFWHOUSTLMMCK-UHFFFAOYSA-N
MW274.36 g/mol
LogP4.63
Rot. Bonds5

About 1-[2-(2-phenylethynyl)phenyl]hex-5-en-1-one

1-[2-(2-phenylethynyl)phenyl]hex-5-en-1-one (PubChem CID 10659945) has the molecular formula C20H18O and a molecular weight of 274.36 g/mol. Its IUPAC name is 1-[2-(2-phenylethynyl)phenyl]hex-5-en-1-one.

Molecular Properties

Compound Name1-[2-(2-phenylethynyl)phenyl]hex-5-en-1-one
PubChem CID10659945
Molecular FormulaC20H18O
Molecular Weight274.36 g/mol
Exact Mass274.14
IUPAC Name1-[2-(2-phenylethynyl)phenyl]hex-5-en-1-one
SMILESC=CCCCC(=O)c1ccccc1C#Cc1ccccc1
InChIInChI=1S/C20H18O/c1-2-3-5-14-20(21)19-13-9-8-12-18(19)16-15-17-10-6-4-7-11-17/h2,4,6-13H,1,3,5,14H2
InChIKeyKUFWHOUSTLMMCK-UHFFFAOYSA-N
XLogP4.63
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-phenylethynyl)phenyl]hex-5-en-1-one?
The IUPAC name of 1-[2-(2-phenylethynyl)phenyl]hex-5-en-1-one (CID 10659945) is 1-[2-(2-phenylethynyl)phenyl]hex-5-en-1-one.
What is the SMILES notation for 1-[2-(2-phenylethynyl)phenyl]hex-5-en-1-one?
The canonical SMILES for 1-[2-(2-phenylethynyl)phenyl]hex-5-en-1-one is C=CCCCC(=O)c1ccccc1C#Cc1ccccc1.
What is the InChIKey of 1-[2-(2-phenylethynyl)phenyl]hex-5-en-1-one?
The InChIKey is KUFWHOUSTLMMCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18O/c1-2-3-5-14-20(21)19-13-9-8-12-18(19)16-15-17-10-6-4-7-11-17/h2,4,6-13H,1,3,5,14H2.
What are the key properties of 1-[2-(2-phenylethynyl)phenyl]hex-5-en-1-one?
1-[2-(2-phenylethynyl)phenyl]hex-5-en-1-one has a molecular weight of 274.36 g/mol, XLogP of 4.63, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-phenylethynyl)phenyl]hex-5-en-1-one is sourced from PubChem (CID 10659945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).