4-[4-(4-pentylphenyl)phenyl]but-3-yn-2-one

C21H22O — CID 20673193

IUPAC4-[4-(4-pentylphenyl)phenyl]but-3-yn-2-one
SMILESCCCCCc1ccc(-c2ccc(C#CC(C)=O)cc2)cc1
InChIInChI=1S/C21H22O/c1-3-4-5-6-18-9-13-20(14-10-18)21-15-11-19(12-16-21)8-7-17(2)22/h9-16H,3-6H2,1-2H3
InChIKeyZDJLUDFPGDZMHV-UHFFFAOYSA-N
MW290.41 g/mol
LogP5.03
Rot. Bonds5

About 4-[4-(4-pentylphenyl)phenyl]but-3-yn-2-one

4-[4-(4-pentylphenyl)phenyl]but-3-yn-2-one (PubChem CID 20673193) has the molecular formula C21H22O and a molecular weight of 290.41 g/mol. Its IUPAC name is 4-[4-(4-pentylphenyl)phenyl]but-3-yn-2-one.

Molecular Properties

Compound Name4-[4-(4-pentylphenyl)phenyl]but-3-yn-2-one
PubChem CID20673193
Molecular FormulaC21H22O
Molecular Weight290.41 g/mol
Exact Mass290.17
IUPAC Name4-[4-(4-pentylphenyl)phenyl]but-3-yn-2-one
SMILESCCCCCc1ccc(-c2ccc(C#CC(C)=O)cc2)cc1
InChIInChI=1S/C21H22O/c1-3-4-5-6-18-9-13-20(14-10-18)21-15-11-19(12-16-21)8-7-17(2)22/h9-16H,3-6H2,1-2H3
InChIKeyZDJLUDFPGDZMHV-UHFFFAOYSA-N
XLogP5.03
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500290.41
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(4-decylphenyl)ethynyl]-4-[2-(4-hexylphenyl)ethynyl]benzene
CID 19790521
1-methyl-4-[2-(4-pentylphenyl)ethynyl]benzene
CID 19899706
1-pentyl-4-[2-(4-propylphenyl)ethynyl]benzene
CID 19899704
1-[3,4-difluoro-6-(4-hexylphenyl)hex-3-en-1,5-diynyl]-4-hexylbenzene
CID 54055732
1-octyl-4-(4-octylphenyl)benzene
CID 22766415
1-hex-5-enyl-4-[2-[4-(4-pentylphenyl)phenyl]ethynyl]benzene
CID 139764887
1-octyl-4-[4-(4-octylphenyl)buta-1,3-diynyl]benzene
CID 100934504
1-[3,4-difluoro-6-(4-pentylphenyl)hex-3-en-1,5-diynyl]-4-propylbenzene
CID 54128812
methyl 3-(4-butylphenyl)prop-2-ynoate
CID 146002794
1-[4-(4-heptylphenyl)phenyl]propane-1,2-dione
CID 20673138
1-(2-fluoroethynyl)-4-pentylbenzene
CID 18960146
1-pentyl-4-(2-phenylethynyl)benzene
CID 59931513

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-pentylphenyl)phenyl]but-3-yn-2-one?
The IUPAC name of 4-[4-(4-pentylphenyl)phenyl]but-3-yn-2-one (CID 20673193) is 4-[4-(4-pentylphenyl)phenyl]but-3-yn-2-one.
What is the SMILES notation for 4-[4-(4-pentylphenyl)phenyl]but-3-yn-2-one?
The canonical SMILES for 4-[4-(4-pentylphenyl)phenyl]but-3-yn-2-one is CCCCCc1ccc(-c2ccc(C#CC(C)=O)cc2)cc1.
What is the InChIKey of 4-[4-(4-pentylphenyl)phenyl]but-3-yn-2-one?
The InChIKey is ZDJLUDFPGDZMHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22O/c1-3-4-5-6-18-9-13-20(14-10-18)21-15-11-19(12-16-21)8-7-17(2)22/h9-16H,3-6H2,1-2H3.
What are the key properties of 4-[4-(4-pentylphenyl)phenyl]but-3-yn-2-one?
4-[4-(4-pentylphenyl)phenyl]but-3-yn-2-one has a molecular weight of 290.41 g/mol, XLogP of 5.03, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-pentylphenyl)phenyl]but-3-yn-2-one is sourced from PubChem (CID 20673193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).