1-pentyl-4-[2-(4-propylphenyl)ethynyl]benzene

C22H26 — CID 19899704

IUPAC1-pentyl-4-[2-(4-propylphenyl)ethynyl]benzene
SMILESCCCCCc1ccc(C#Cc2ccc(CCC)cc2)cc1
InChIInChI=1S/C22H26/c1-3-5-6-8-20-11-15-22(16-12-20)18-17-21-13-9-19(7-4-2)10-14-21/h9-16H,3-8H2,1-2H3
InChIKeyPQNVCWDQMMEKNA-UHFFFAOYSA-N
MW290.45 g/mol
LogP5.77
Rot. Bonds6

About 1-pentyl-4-[2-(4-propylphenyl)ethynyl]benzene

1-pentyl-4-[2-(4-propylphenyl)ethynyl]benzene (PubChem CID 19899704) has the molecular formula C22H26 and a molecular weight of 290.45 g/mol. Its IUPAC name is 1-pentyl-4-[2-(4-propylphenyl)ethynyl]benzene.

Molecular Properties

Compound Name1-pentyl-4-[2-(4-propylphenyl)ethynyl]benzene
PubChem CID19899704
Molecular FormulaC22H26
Molecular Weight290.45 g/mol
Exact Mass290.20
IUPAC Name1-pentyl-4-[2-(4-propylphenyl)ethynyl]benzene
SMILESCCCCCc1ccc(C#Cc2ccc(CCC)cc2)cc1
InChIInChI=1S/C22H26/c1-3-5-6-8-20-11-15-22(16-12-20)18-17-21-13-9-19(7-4-2)10-14-21/h9-16H,3-8H2,1-2H3
InChIKeyPQNVCWDQMMEKNA-UHFFFAOYSA-N
XLogP5.77
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500290.45
LogP ≤ 55.77
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-phenylethynyl)benzene
CID 59931513
1-methyl-4-[2-(4-pentylphenyl)ethynyl]benzene
CID 19899706
1,2,3,4,5,6-hexakis[2-(4-nonylphenyl)ethynyl]benzene
CID 20581935
1-pentyl-4-[6-(4-propylphenyl)hex-3-en-1,5-diynyl]benzene
CID 54147822
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-[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
1-bromo-4-[2-(4-nonylphenyl)ethynyl]benzene
CID 71382203
[4-[2-(4-hexylphenyl)ethynyl]phenyl]methanamine
CID 150614659

Frequently Asked Questions

What is the IUPAC name of 1-pentyl-4-[2-(4-propylphenyl)ethynyl]benzene?
The IUPAC name of 1-pentyl-4-[2-(4-propylphenyl)ethynyl]benzene (CID 19899704) is 1-pentyl-4-[2-(4-propylphenyl)ethynyl]benzene.
What is the SMILES notation for 1-pentyl-4-[2-(4-propylphenyl)ethynyl]benzene?
The canonical SMILES for 1-pentyl-4-[2-(4-propylphenyl)ethynyl]benzene is CCCCCc1ccc(C#Cc2ccc(CCC)cc2)cc1.
What is the InChIKey of 1-pentyl-4-[2-(4-propylphenyl)ethynyl]benzene?
The InChIKey is PQNVCWDQMMEKNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26/c1-3-5-6-8-20-11-15-22(16-12-20)18-17-21-13-9-19(7-4-2)10-14-21/h9-16H,3-8H2,1-2H3.
What are the key properties of 1-pentyl-4-[2-(4-propylphenyl)ethynyl]benzene?
1-pentyl-4-[2-(4-propylphenyl)ethynyl]benzene has a molecular weight of 290.45 g/mol, XLogP of 5.77, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-pentyl-4-[2-(4-propylphenyl)ethynyl]benzene is sourced from PubChem (CID 19899704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).