1-propyl-4-[4-(4-propylphenyl)buta-1,3-diynyl]benzene

C22H22 — CID 14573547

IUPAC1-propyl-4-[4-(4-propylphenyl)buta-1,3-diynyl]benzene
SMILESCCCc1ccc(C#CC#Cc2ccc(CCC)cc2)cc1
InChIInChI=1S/C22H22/c1-3-7-19-11-15-21(16-12-19)9-5-6-10-22-17-13-20(8-4-2)14-18-22/h11-18H,3-4,7-8H2,1-2H3
InChIKeyJYXYTGOPDGIWDH-UHFFFAOYSA-N
MW286.42 g/mol
LogP4.99
Rot. Bonds4

About 1-propyl-4-[4-(4-propylphenyl)buta-1,3-diynyl]benzene

1-propyl-4-[4-(4-propylphenyl)buta-1,3-diynyl]benzene (PubChem CID 14573547) has the molecular formula C22H22 and a molecular weight of 286.42 g/mol. Its IUPAC name is 1-propyl-4-[4-(4-propylphenyl)buta-1,3-diynyl]benzene.

Molecular Properties

Compound Name1-propyl-4-[4-(4-propylphenyl)buta-1,3-diynyl]benzene
PubChem CID14573547
Molecular FormulaC22H22
Molecular Weight286.42 g/mol
Exact Mass286.17
IUPAC Name1-propyl-4-[4-(4-propylphenyl)buta-1,3-diynyl]benzene
SMILESCCCc1ccc(C#CC#Cc2ccc(CCC)cc2)cc1
InChIInChI=1S/C22H22/c1-3-7-19-11-15-21(16-12-19)9-5-6-10-22-17-13-20(8-4-2)14-18-22/h11-18H,3-4,7-8H2,1-2H3
InChIKeyJYXYTGOPDGIWDH-UHFFFAOYSA-N
XLogP4.99
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.42
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 1-propyl-4-[4-(4-propylphenyl)buta-1,3-diynyl]benzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(4-phenylbuta-1,3-diynyl)-4-propylbenzene
CID 102100558
1-fluoro-4-[4-(4-propylphenyl)buta-1,3-diynyl]benzene
CID 71345991
1-octyl-4-[4-(4-octylphenyl)buta-1,3-diynyl]benzene
CID 100934504
1-pentyl-4-[2-(4-propylphenyl)ethynyl]benzene
CID 19899704
1-methyl-4-[2-[4-[2-(4-propylphenyl)ethyl]phenyl]ethynyl]benzene
CID 139767054
1,5-bis(4-propylphenyl)penta-1,4-diyn-3-one
CID 164665534
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-[3,4-difluoro-6-(4-pentylphenyl)hex-3-en-1,5-diynyl]-4-propylbenzene
CID 54128812
1-hept-1-ynyl-4-[2-(4-propylphenyl)ethynyl]benzene
CID 14439222
4-(4-hexylphenyl)buta-1,3-diynyl-trimethylsilane
CID 12032946
1-pentyl-4-[6-(4-propylphenyl)hex-3-en-1,5-diynyl]benzene
CID 54147822

Frequently Asked Questions

What is the IUPAC name of 1-propyl-4-[4-(4-propylphenyl)buta-1,3-diynyl]benzene?
The IUPAC name of 1-propyl-4-[4-(4-propylphenyl)buta-1,3-diynyl]benzene (CID 14573547) is 1-propyl-4-[4-(4-propylphenyl)buta-1,3-diynyl]benzene.
What is the SMILES notation for 1-propyl-4-[4-(4-propylphenyl)buta-1,3-diynyl]benzene?
The canonical SMILES for 1-propyl-4-[4-(4-propylphenyl)buta-1,3-diynyl]benzene is CCCc1ccc(C#CC#Cc2ccc(CCC)cc2)cc1.
What is the InChIKey of 1-propyl-4-[4-(4-propylphenyl)buta-1,3-diynyl]benzene?
The InChIKey is JYXYTGOPDGIWDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22/c1-3-7-19-11-15-21(16-12-19)9-5-6-10-22-17-13-20(8-4-2)14-18-22/h11-18H,3-4,7-8H2,1-2H3.
What are the key properties of 1-propyl-4-[4-(4-propylphenyl)buta-1,3-diynyl]benzene?
1-propyl-4-[4-(4-propylphenyl)buta-1,3-diynyl]benzene has a molecular weight of 286.42 g/mol, XLogP of 4.99, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-propyl-4-[4-(4-propylphenyl)buta-1,3-diynyl]benzene is sourced from PubChem (CID 14573547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).