1-(4-phenylbuta-1,3-diynyl)-4-propylbenzene

C19H16 — CID 102100558

IUPAC1-(4-phenylbuta-1,3-diynyl)-4-propylbenzene
SMILESCCCc1ccc(C#CC#Cc2ccccc2)cc1
InChIInChI=1S/C19H16/c1-2-8-17-13-15-19(16-14-17)12-7-6-11-18-9-4-3-5-10-18/h3-5,9-10,13-16H,2,8H2,1H3
InChIKeyOJYBHMSDVOLYPN-UHFFFAOYSA-N
MW244.34 g/mol
LogP4.04
Rot. Bonds2

About 1-(4-phenylbuta-1,3-diynyl)-4-propylbenzene

1-(4-phenylbuta-1,3-diynyl)-4-propylbenzene (PubChem CID 102100558) has the molecular formula C19H16 and a molecular weight of 244.34 g/mol. Its IUPAC name is 1-(4-phenylbuta-1,3-diynyl)-4-propylbenzene.

Molecular Properties

Compound Name1-(4-phenylbuta-1,3-diynyl)-4-propylbenzene
PubChem CID102100558
Molecular FormulaC19H16
Molecular Weight244.34 g/mol
Exact Mass244.13
IUPAC Name1-(4-phenylbuta-1,3-diynyl)-4-propylbenzene
SMILESCCCc1ccc(C#CC#Cc2ccccc2)cc1
InChIInChI=1S/C19H16/c1-2-8-17-13-15-19(16-14-17)12-7-6-11-18-9-4-3-5-10-18/h3-5,9-10,13-16H,2,8H2,1H3
InChIKeyOJYBHMSDVOLYPN-UHFFFAOYSA-N
XLogP4.04
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.34
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1-propyl-4-[4-(4-propylphenyl)buta-1,3-diynyl]benzene
CID 14573547
1-fluoro-4-[4-(4-propylphenyl)buta-1,3-diynyl]benzene
CID 71345991
1-pentyl-4-(2-phenylethynyl)benzene
CID 59931513
1-octyl-4-[4-(4-octylphenyl)buta-1,3-diynyl]benzene
CID 100934504
[4-(4-phenylbuta-1,3-diynyl)phenyl]methanol
CID 134949933
1-methyl-4-[2-[4-[2-(4-propylphenyl)ethyl]phenyl]ethynyl]benzene
CID 139767054
1-pentyl-4-[2-(4-propylphenyl)ethynyl]benzene
CID 19899704
propylbenzene tetraiodide
CID 23321652
propylbenzene;hydrobromide
CID 70024036
12-phenyl(1,12-13C2)dodeca-1,3,5,7,9,11-hexaynylbenzene
CID 102289282
1,5-bis(4-propylphenyl)penta-1,4-diyn-3-one
CID 164665534
1-butoxy-4-[2-[4-(4-phenylbuta-1,3-diynyl)phenyl]ethynyl]benzene
CID 141226399

Frequently Asked Questions

What is the IUPAC name of 1-(4-phenylbuta-1,3-diynyl)-4-propylbenzene?
The IUPAC name of 1-(4-phenylbuta-1,3-diynyl)-4-propylbenzene (CID 102100558) is 1-(4-phenylbuta-1,3-diynyl)-4-propylbenzene.
What is the SMILES notation for 1-(4-phenylbuta-1,3-diynyl)-4-propylbenzene?
The canonical SMILES for 1-(4-phenylbuta-1,3-diynyl)-4-propylbenzene is CCCc1ccc(C#CC#Cc2ccccc2)cc1.
What is the InChIKey of 1-(4-phenylbuta-1,3-diynyl)-4-propylbenzene?
The InChIKey is OJYBHMSDVOLYPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16/c1-2-8-17-13-15-19(16-14-17)12-7-6-11-18-9-4-3-5-10-18/h3-5,9-10,13-16H,2,8H2,1H3.
What are the key properties of 1-(4-phenylbuta-1,3-diynyl)-4-propylbenzene?
1-(4-phenylbuta-1,3-diynyl)-4-propylbenzene has a molecular weight of 244.34 g/mol, XLogP of 4.04, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-phenylbuta-1,3-diynyl)-4-propylbenzene is sourced from PubChem (CID 102100558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).