1,5-bis(4-propylphenyl)penta-1,4-diyn-3-one

C23H22O — CID 164665534

IUPAC1,5-bis(4-propylphenyl)penta-1,4-diyn-3-one
SMILESCCCc1ccc(C#CC(=O)C#Cc2ccc(CCC)cc2)cc1
InChIInChI=1S/C23H22O/c1-3-5-19-7-11-21(12-8-19)15-17-23(24)18-16-22-13-9-20(6-4-2)10-14-22/h7-14H,3-6H2,1-2H3
InChIKeyUYQWWFYLBRPOHY-UHFFFAOYSA-N
MW314.43 g/mol
LogP4.56
Rot. Bonds4

About 1,5-bis(4-propylphenyl)penta-1,4-diyn-3-one

1,5-bis(4-propylphenyl)penta-1,4-diyn-3-one (PubChem CID 164665534) has the molecular formula C23H22O and a molecular weight of 314.43 g/mol. Its IUPAC name is 1,5-bis(4-propylphenyl)penta-1,4-diyn-3-one.

Molecular Properties

Compound Name1,5-bis(4-propylphenyl)penta-1,4-diyn-3-one
PubChem CID164665534
Molecular FormulaC23H22O
Molecular Weight314.43 g/mol
Exact Mass314.17
IUPAC Name1,5-bis(4-propylphenyl)penta-1,4-diyn-3-one
SMILESCCCc1ccc(C#CC(=O)C#Cc2ccc(CCC)cc2)cc1
InChIInChI=1S/C23H22O/c1-3-5-19-7-11-21(12-8-19)15-17-23(24)18-16-22-13-9-20(6-4-2)10-14-22/h7-14H,3-6H2,1-2H3
InChIKeyUYQWWFYLBRPOHY-UHFFFAOYSA-N
XLogP4.56
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.43
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_yne_A(1)', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

5-methyl-1-(4-propylphenyl)hex-1-yn-3-one
CID 138963364
1-propyl-4-[4-(4-propylphenyl)buta-1,3-diynyl]benzene
CID 14573547
1-pentyl-4-[2-(4-propylphenyl)ethynyl]benzene
CID 19899704
1-methyl-4-[2-[4-[2-(4-propylphenyl)ethyl]phenyl]ethynyl]benzene
CID 139767054
1-[3,4-difluoro-6-(4-pentylphenyl)hex-3-en-1,5-diynyl]-4-propylbenzene
CID 54128812
1-(4-phenylbuta-1,3-diynyl)-4-propylbenzene
CID 102100558
1,5-bis(4-ethylsulfanylphenyl)penta-1,4-diyn-3-one
CID 143015624
methyl 3-(4-butylphenyl)prop-2-ynoate
CID 146002794
4-[4-(4-pentylphenyl)phenyl]but-3-yn-2-one
CID 20673193
1-[3,4-difluoro-6-(4-propylphenyl)hexa-1,5-diynyl]-4-propylbenzene
CID 67589454
3,6-bis[2-(4-propylphenyl)ethynyl]pyridazine
CID 19985175
1-fluoro-4-[4-(4-propylphenyl)buta-1,3-diynyl]benzene
CID 71345991

Frequently Asked Questions

What is the IUPAC name of 1,5-bis(4-propylphenyl)penta-1,4-diyn-3-one?
The IUPAC name of 1,5-bis(4-propylphenyl)penta-1,4-diyn-3-one (CID 164665534) is 1,5-bis(4-propylphenyl)penta-1,4-diyn-3-one.
What is the SMILES notation for 1,5-bis(4-propylphenyl)penta-1,4-diyn-3-one?
The canonical SMILES for 1,5-bis(4-propylphenyl)penta-1,4-diyn-3-one is CCCc1ccc(C#CC(=O)C#Cc2ccc(CCC)cc2)cc1.
What is the InChIKey of 1,5-bis(4-propylphenyl)penta-1,4-diyn-3-one?
The InChIKey is UYQWWFYLBRPOHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22O/c1-3-5-19-7-11-21(12-8-19)15-17-23(24)18-16-22-13-9-20(6-4-2)10-14-22/h7-14H,3-6H2,1-2H3.
What are the key properties of 1,5-bis(4-propylphenyl)penta-1,4-diyn-3-one?
1,5-bis(4-propylphenyl)penta-1,4-diyn-3-one has a molecular weight of 314.43 g/mol, XLogP of 4.56, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-bis(4-propylphenyl)penta-1,4-diyn-3-one is sourced from PubChem (CID 164665534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).