2-fluoro-1-[2-(3-fluoro-4-pentylphenyl)ethynyl]-4-[2-(4-methylphenyl)ethynyl]benzene

C28H24F2 — CID 22112482

IUPAC2-fluoro-1-[2-(3-fluoro-4-pentylphenyl)ethynyl]-4-[2-(4-methylphenyl)ethynyl]benzene
SMILESCCCCCc1ccc(C#Cc2ccc(C#Cc3ccc(C)cc3)cc2F)cc1F
InChIInChI=1S/C28H24F2/c1-3-4-5-6-25-16-13-24(20-27(25)29)15-18-26-17-14-23(19-28(26)30)12-11-22-9-7-21(2)8-10-22/h7-10,13-14,16-17,19-20H,3-6H2,1-2H3
InChIKeyMURWPNGZHOQNRQ-UHFFFAOYSA-N
MW398.50 g/mol
LogP6.81
Rot. Bonds4

About 2-fluoro-1-[2-(3-fluoro-4-pentylphenyl)ethynyl]-4-[2-(4-methylphenyl)ethynyl]benzene

2-fluoro-1-[2-(3-fluoro-4-pentylphenyl)ethynyl]-4-[2-(4-methylphenyl)ethynyl]benzene (PubChem CID 22112482) has the molecular formula C28H24F2 and a molecular weight of 398.50 g/mol. Its IUPAC name is 2-fluoro-1-[2-(3-fluoro-4-pentylphenyl)ethynyl]-4-[2-(4-methylphenyl)ethynyl]benzene.

Molecular Properties

Compound Name2-fluoro-1-[2-(3-fluoro-4-pentylphenyl)ethynyl]-4-[2-(4-methylphenyl)ethynyl]benzene
PubChem CID22112482
Molecular FormulaC28H24F2
Molecular Weight398.50 g/mol
Exact Mass398.18
IUPAC Name2-fluoro-1-[2-(3-fluoro-4-pentylphenyl)ethynyl]-4-[2-(4-methylphenyl)ethynyl]benzene
SMILESCCCCCc1ccc(C#Cc2ccc(C#Cc3ccc(C)cc3)cc2F)cc1F
InChIInChI=1S/C28H24F2/c1-3-4-5-6-25-16-13-24(20-27(25)29)15-18-26-17-14-23(19-28(26)30)12-11-22-9-7-21(2)8-10-22/h7-10,13-14,16-17,19-20H,3-6H2,1-2H3
InChIKeyMURWPNGZHOQNRQ-UHFFFAOYSA-N
XLogP6.81
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.50
LogP ≤ 56.81
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-4-[2-[3-fluoro-4-[2-(4-methylphenyl)ethynyl]phenyl]ethynyl]-1-pentylbenzene
CID 22112294
1-butyl-2-fluoro-4-[2-[2-fluoro-4-[2-(4-pentylphenyl)ethynyl]phenyl]ethynyl]benzene
CID 22112243
2-fluoro-1-[2-(4-heptylphenyl)ethynyl]-4-[2-(4-methylphenyl)ethynyl]benzene
CID 54074028
1-butyl-4-[2-[4-[2-(4-ethylphenyl)ethynyl]-3-fluorophenyl]ethynyl]-2-fluorobenzene
CID 22112421
1-butyl-4-[2-[4-[2-(4-butyl-2-fluorophenyl)ethynyl]phenyl]ethynyl]-2-fluorobenzene
CID 22112522
1-butyl-4-[2-[4-[2-(4-ethylphenyl)ethynyl]-2-fluorophenyl]ethynyl]-2-fluorobenzene
CID 22112368
2-fluoro-1,4-bis[2-(3-fluoro-4-propylphenyl)ethynyl]benzene
CID 22112477
1-butyl-4-[2-[4-[2-(4-butyl-3-fluorophenyl)ethynyl]phenyl]ethynyl]-2-fluorobenzene
CID 22112211
1-ethyl-2-fluoro-4-[2-[2-fluoro-4-[2-(4-heptylphenyl)ethynyl]phenyl]ethynyl]benzene
CID 22112359
2-fluoro-4-methyl-1-[2-[4-[2-(4-pentylphenyl)ethynyl]phenyl]ethynyl]benzene
CID 22112514
2-fluoro-1-hexyl-4-[2-[4-[2-(4-pentylphenyl)ethynyl]phenyl]ethynyl]benzene
CID 22112264
2-fluoro-1,4-bis[2-(4-heptylphenyl)ethynyl]benzene
CID 18959969

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-1-[2-(3-fluoro-4-pentylphenyl)ethynyl]-4-[2-(4-methylphenyl)ethynyl]benzene?
The IUPAC name of 2-fluoro-1-[2-(3-fluoro-4-pentylphenyl)ethynyl]-4-[2-(4-methylphenyl)ethynyl]benzene (CID 22112482) is 2-fluoro-1-[2-(3-fluoro-4-pentylphenyl)ethynyl]-4-[2-(4-methylphenyl)ethynyl]benzene.
What is the SMILES notation for 2-fluoro-1-[2-(3-fluoro-4-pentylphenyl)ethynyl]-4-[2-(4-methylphenyl)ethynyl]benzene?
The canonical SMILES for 2-fluoro-1-[2-(3-fluoro-4-pentylphenyl)ethynyl]-4-[2-(4-methylphenyl)ethynyl]benzene is CCCCCc1ccc(C#Cc2ccc(C#Cc3ccc(C)cc3)cc2F)cc1F.
What is the InChIKey of 2-fluoro-1-[2-(3-fluoro-4-pentylphenyl)ethynyl]-4-[2-(4-methylphenyl)ethynyl]benzene?
The InChIKey is MURWPNGZHOQNRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24F2/c1-3-4-5-6-25-16-13-24(20-27(25)29)15-18-26-17-14-23(19-28(26)30)12-11-22-9-7-21(2)8-10-22/h7-10,13-14,16-17,19-20H,3-6H2,1-2H3.
What are the key properties of 2-fluoro-1-[2-(3-fluoro-4-pentylphenyl)ethynyl]-4-[2-(4-methylphenyl)ethynyl]benzene?
2-fluoro-1-[2-(3-fluoro-4-pentylphenyl)ethynyl]-4-[2-(4-methylphenyl)ethynyl]benzene has a molecular weight of 398.50 g/mol, XLogP of 6.81, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-1-[2-(3-fluoro-4-pentylphenyl)ethynyl]-4-[2-(4-methylphenyl)ethynyl]benzene is sourced from PubChem (CID 22112482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).