1-pentyl-4-(2-phenylethynyl)benzene

C19H20 — CID 59931513

IUPAC1-pentyl-4-(2-phenylethynyl)benzene
SMILESCCCCCc1ccc(C#Cc2ccccc2)cc1
InChIInChI=1S/C19H20/c1-2-3-5-8-18-12-15-19(16-13-18)14-11-17-9-6-4-7-10-17/h4,6-7,9-10,12-13,15-16H,2-3,5,8H2,1H3
InChIKeyFZTLFCCNSSIKJL-UHFFFAOYSA-N
MW248.37 g/mol
LogP4.82
Rot. Bonds4

About 1-pentyl-4-(2-phenylethynyl)benzene

1-pentyl-4-(2-phenylethynyl)benzene (PubChem CID 59931513) has the molecular formula C19H20 and a molecular weight of 248.37 g/mol. Its IUPAC name is 1-pentyl-4-(2-phenylethynyl)benzene.

Molecular Properties

Compound Name1-pentyl-4-(2-phenylethynyl)benzene
PubChem CID59931513
Molecular FormulaC19H20
Molecular Weight248.37 g/mol
Exact Mass248.16
IUPAC Name1-pentyl-4-(2-phenylethynyl)benzene
SMILESCCCCCc1ccc(C#Cc2ccccc2)cc1
InChIInChI=1S/C19H20/c1-2-3-5-8-18-12-15-19(16-13-18)14-11-17-9-6-4-7-10-17/h4,6-7,9-10,12-13,15-16H,2-3,5,8H2,1H3
InChIKeyFZTLFCCNSSIKJL-UHFFFAOYSA-N
XLogP4.82
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.37
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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-pentyl-4-[2-(4-propylphenyl)ethynyl]benzene
CID 19899704
1-methyl-4-[2-(4-pentylphenyl)ethynyl]benzene
CID 19899706
1,2,3,4,5,6-hexakis[2-(4-nonylphenyl)ethynyl]benzene
CID 20581935
4-[2-(4-pentylphenyl)ethynyl]benzonitrile
CID 57358257
1-ethynyl-4-[2-(4-pentylphenyl)ethynyl]benzene
CID 86053598
1-octyl-4-[4-(4-octylphenyl)buta-1,3-diynyl]benzene
CID 100934504
1-bromo-4-[2-(4-nonylphenyl)ethynyl]benzene
CID 71382203
[4-[2-(4-hexylphenyl)ethynyl]phenyl]methanamine
CID 150614659
azane;tetradecylbenzene
CID 70503489
1,4-bis[2-[4-[2-(4-octylphenyl)ethynyl]phenyl]ethynyl]-2,5-dipentylbenzene
CID 101400552
1-butyl-4-[2-(2-chlorophenyl)ethynyl]benzene
CID 102218945

Frequently Asked Questions

What is the IUPAC name of 1-pentyl-4-(2-phenylethynyl)benzene?
The IUPAC name of 1-pentyl-4-(2-phenylethynyl)benzene (CID 59931513) is 1-pentyl-4-(2-phenylethynyl)benzene.
What is the SMILES notation for 1-pentyl-4-(2-phenylethynyl)benzene?
The canonical SMILES for 1-pentyl-4-(2-phenylethynyl)benzene is CCCCCc1ccc(C#Cc2ccccc2)cc1.
What is the InChIKey of 1-pentyl-4-(2-phenylethynyl)benzene?
The InChIKey is FZTLFCCNSSIKJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20/c1-2-3-5-8-18-12-15-19(16-13-18)14-11-17-9-6-4-7-10-17/h4,6-7,9-10,12-13,15-16H,2-3,5,8H2,1H3.
What are the key properties of 1-pentyl-4-(2-phenylethynyl)benzene?
1-pentyl-4-(2-phenylethynyl)benzene has a molecular weight of 248.37 g/mol, XLogP of 4.82, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-pentyl-4-(2-phenylethynyl)benzene is sourced from PubChem (CID 59931513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).