1-[2-(4-decylphenyl)ethynyl]-2,4-difluorobenzene

C24H28F2 — CID 139909517

IUPAC1-[2-(4-decylphenyl)ethynyl]-2,4-difluorobenzene
SMILESCCCCCCCCCCc1ccc(C#Cc2ccc(F)cc2F)cc1
InChIInChI=1S/C24H28F2/c1-2-3-4-5-6-7-8-9-10-20-11-13-21(14-12-20)15-16-22-17-18-23(25)19-24(22)26/h11-14,17-19H,2-10H2,1H3
InChIKeyMVUAXSOKEIXNPK-UHFFFAOYSA-N
MW354.48 g/mol
LogP7.05
Rot. Bonds9

About 1-[2-(4-decylphenyl)ethynyl]-2,4-difluorobenzene

1-[2-(4-decylphenyl)ethynyl]-2,4-difluorobenzene (PubChem CID 139909517) has the molecular formula C24H28F2 and a molecular weight of 354.48 g/mol. Its IUPAC name is 1-[2-(4-decylphenyl)ethynyl]-2,4-difluorobenzene.

Molecular Properties

Compound Name1-[2-(4-decylphenyl)ethynyl]-2,4-difluorobenzene
PubChem CID139909517
Molecular FormulaC24H28F2
Molecular Weight354.48 g/mol
Exact Mass354.22
IUPAC Name1-[2-(4-decylphenyl)ethynyl]-2,4-difluorobenzene
SMILESCCCCCCCCCCc1ccc(C#Cc2ccc(F)cc2F)cc1
InChIInChI=1S/C24H28F2/c1-2-3-4-5-6-7-8-9-10-20-11-13-21(14-12-20)15-16-22-17-18-23(25)19-24(22)26/h11-14,17-19H,2-10H2,1H3
InChIKeyMVUAXSOKEIXNPK-UHFFFAOYSA-N
XLogP7.05
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.48
LogP ≤ 57.05
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

2-fluoro-1,4-bis[2-(4-heptylphenyl)ethynyl]benzene
CID 18959969
1,4-difluoro-2-[2-(4-heptylphenyl)ethynyl]-5-[2-(4-nonylphenyl)ethynyl]benzene
CID 18960043
2-fluoro-1-[2-(4-heptylphenyl)ethynyl]-4-[2-(4-methylphenyl)ethynyl]benzene
CID 54074028
4-chloro-2-fluoro-1-[2-(4-pentylphenyl)ethynyl]benzene
CID 139730169
2-fluoro-4-methyl-1-[2-[4-[2-(4-pentylphenyl)ethynyl]phenyl]ethynyl]benzene
CID 22112514
4-chloro-2-fluoro-1-[2-[4-(4-hexylphenyl)phenyl]ethynyl]benzene
CID 139730162
1-ethyl-2-fluoro-4-[2-[2-fluoro-4-[2-(4-heptylphenyl)ethynyl]phenyl]ethynyl]benzene
CID 22112359
4-[2-(4-fluorophenyl)ethynyl]-1-[2-(4-hexylphenyl)ethynyl]-2-methylbenzene
CID 100957948
1-butyl-2-fluoro-4-[2-[2-fluoro-4-[2-(4-pentylphenyl)ethynyl]phenyl]ethynyl]benzene
CID 22112243
2-fluoro-4-[2-(4-heptylphenyl)ethynyl]benzonitrile
CID 67820034
4-[2-(4-fluorophenyl)ethynyl]-2-methyl-1-[2-(4-pentylphenyl)ethynyl]benzene
CID 100957955
2-fluoro-4-[2-(4-nonylphenyl)ethynyl]benzonitrile
CID 67820097

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-decylphenyl)ethynyl]-2,4-difluorobenzene?
The IUPAC name of 1-[2-(4-decylphenyl)ethynyl]-2,4-difluorobenzene (CID 139909517) is 1-[2-(4-decylphenyl)ethynyl]-2,4-difluorobenzene.
What is the SMILES notation for 1-[2-(4-decylphenyl)ethynyl]-2,4-difluorobenzene?
The canonical SMILES for 1-[2-(4-decylphenyl)ethynyl]-2,4-difluorobenzene is CCCCCCCCCCc1ccc(C#Cc2ccc(F)cc2F)cc1.
What is the InChIKey of 1-[2-(4-decylphenyl)ethynyl]-2,4-difluorobenzene?
The InChIKey is MVUAXSOKEIXNPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28F2/c1-2-3-4-5-6-7-8-9-10-20-11-13-21(14-12-20)15-16-22-17-18-23(25)19-24(22)26/h11-14,17-19H,2-10H2,1H3.
What are the key properties of 1-[2-(4-decylphenyl)ethynyl]-2,4-difluorobenzene?
1-[2-(4-decylphenyl)ethynyl]-2,4-difluorobenzene has a molecular weight of 354.48 g/mol, XLogP of 7.05, 9 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-decylphenyl)ethynyl]-2,4-difluorobenzene is sourced from PubChem (CID 139909517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).