1-butyl-4-[2-[4-[2-(4-ethylphenyl)ethynyl]-3-fluorophenyl]ethynyl]-2-fluorobenzene

C28H24F2 — CID 22112421

IUPAC1-butyl-4-[2-[4-[2-(4-ethylphenyl)ethynyl]-3-fluorophenyl]ethynyl]-2-fluorobenzene
SMILESCCCCc1ccc(C#Cc2ccc(C#Cc3ccc(CC)cc3)c(F)c2)cc1F
InChIInChI=1S/C28H24F2/c1-3-5-6-25-17-14-23(19-27(25)29)11-12-24-15-18-26(28(30)20-24)16-13-22-9-7-21(4-2)8-10-22/h7-10,14-15,17-20H,3-6H2,1-2H3
InChIKeyBUXBBMQNIPHXHU-UHFFFAOYSA-N
MW398.50 g/mol
LogP6.67
Rot. Bonds4

About 1-butyl-4-[2-[4-[2-(4-ethylphenyl)ethynyl]-3-fluorophenyl]ethynyl]-2-fluorobenzene

1-butyl-4-[2-[4-[2-(4-ethylphenyl)ethynyl]-3-fluorophenyl]ethynyl]-2-fluorobenzene (PubChem CID 22112421) has the molecular formula C28H24F2 and a molecular weight of 398.50 g/mol. Its IUPAC name is 1-butyl-4-[2-[4-[2-(4-ethylphenyl)ethynyl]-3-fluorophenyl]ethynyl]-2-fluorobenzene.

Molecular Properties

Compound Name1-butyl-4-[2-[4-[2-(4-ethylphenyl)ethynyl]-3-fluorophenyl]ethynyl]-2-fluorobenzene
PubChem CID22112421
Molecular FormulaC28H24F2
Molecular Weight398.50 g/mol
Exact Mass398.18
IUPAC Name1-butyl-4-[2-[4-[2-(4-ethylphenyl)ethynyl]-3-fluorophenyl]ethynyl]-2-fluorobenzene
SMILESCCCCc1ccc(C#Cc2ccc(C#Cc3ccc(CC)cc3)c(F)c2)cc1F
InChIInChI=1S/C28H24F2/c1-3-5-6-25-17-14-23(19-27(25)29)11-12-24-15-18-26(28(30)20-24)16-13-22-9-7-21(4-2)8-10-22/h7-10,14-15,17-20H,3-6H2,1-2H3
InChIKeyBUXBBMQNIPHXHU-UHFFFAOYSA-N
XLogP6.67
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 ≤ 56.67
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-butyl-4-[2-[4-[2-(4-ethylphenyl)ethynyl]-2-fluorophenyl]ethynyl]-2-fluorobenzene
CID 22112368
1-butyl-4-[2-[4-[2-(4-butyl-2-fluorophenyl)ethynyl]phenyl]ethynyl]-2-fluorobenzene
CID 22112522
1-butyl-2-fluoro-4-[2-[2-fluoro-4-[2-(4-pentylphenyl)ethynyl]phenyl]ethynyl]benzene
CID 22112243
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-[2-[3-fluoro-4-[2-(4-methylphenyl)ethynyl]phenyl]ethynyl]-1-pentylbenzene
CID 22112294
2-fluoro-1-[2-(3-fluoro-4-pentylphenyl)ethynyl]-4-[2-(4-methylphenyl)ethynyl]benzene
CID 22112482
2-[2-[4-[2-(4-butyl-3-fluorophenyl)ethynyl]-3-fluorophenyl]ethynyl]-1,3-difluoro-5-propylbenzene
CID 139757169
2-fluoro-1,4-bis[2-(3-fluoro-4-propylphenyl)ethynyl]benzene
CID 22112477
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
1-[2-(4-butylphenyl)ethynyl]-2-fluoro-4-[2-(3-fluoro-4-methylphenyl)ethynyl]benzene
CID 22112213

Frequently Asked Questions

What is the IUPAC name of 1-butyl-4-[2-[4-[2-(4-ethylphenyl)ethynyl]-3-fluorophenyl]ethynyl]-2-fluorobenzene?
The IUPAC name of 1-butyl-4-[2-[4-[2-(4-ethylphenyl)ethynyl]-3-fluorophenyl]ethynyl]-2-fluorobenzene (CID 22112421) is 1-butyl-4-[2-[4-[2-(4-ethylphenyl)ethynyl]-3-fluorophenyl]ethynyl]-2-fluorobenzene.
What is the SMILES notation for 1-butyl-4-[2-[4-[2-(4-ethylphenyl)ethynyl]-3-fluorophenyl]ethynyl]-2-fluorobenzene?
The canonical SMILES for 1-butyl-4-[2-[4-[2-(4-ethylphenyl)ethynyl]-3-fluorophenyl]ethynyl]-2-fluorobenzene is CCCCc1ccc(C#Cc2ccc(C#Cc3ccc(CC)cc3)c(F)c2)cc1F.
What is the InChIKey of 1-butyl-4-[2-[4-[2-(4-ethylphenyl)ethynyl]-3-fluorophenyl]ethynyl]-2-fluorobenzene?
The InChIKey is BUXBBMQNIPHXHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24F2/c1-3-5-6-25-17-14-23(19-27(25)29)11-12-24-15-18-26(28(30)20-24)16-13-22-9-7-21(4-2)8-10-22/h7-10,14-15,17-20H,3-6H2,1-2H3.
What are the key properties of 1-butyl-4-[2-[4-[2-(4-ethylphenyl)ethynyl]-3-fluorophenyl]ethynyl]-2-fluorobenzene?
1-butyl-4-[2-[4-[2-(4-ethylphenyl)ethynyl]-3-fluorophenyl]ethynyl]-2-fluorobenzene has a molecular weight of 398.50 g/mol, XLogP of 6.67, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-4-[2-[4-[2-(4-ethylphenyl)ethynyl]-3-fluorophenyl]ethynyl]-2-fluorobenzene is sourced from PubChem (CID 22112421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).