1-[2-[4-[2-(4-chlorophenyl)ethynyl]phenyl]ethynyl]-2-fluoro-4-pentylbenzene

C27H22ClF — CID 22112410

IUPAC1-[2-[4-[2-(4-chlorophenyl)ethynyl]phenyl]ethynyl]-2-fluoro-4-pentylbenzene
SMILESCCCCCc1ccc(C#Cc2ccc(C#Cc3ccc(Cl)cc3)cc2)c(F)c1
InChIInChI=1S/C27H22ClF/c1-2-3-4-5-24-13-17-25(27(29)20-24)16-12-22-9-6-21(7-10-22)8-11-23-14-18-26(28)19-15-23/h6-7,9-10,13-15,17-20H,2-5H2,1H3
InChIKeyZVUMJGRFRHAUSK-UHFFFAOYSA-N
MW400.92 g/mol
LogP7.01
Rot. Bonds4

About 1-[2-[4-[2-(4-chlorophenyl)ethynyl]phenyl]ethynyl]-2-fluoro-4-pentylbenzene

1-[2-[4-[2-(4-chlorophenyl)ethynyl]phenyl]ethynyl]-2-fluoro-4-pentylbenzene (PubChem CID 22112410) has the molecular formula C27H22ClF and a molecular weight of 400.92 g/mol. Its IUPAC name is 1-[2-[4-[2-(4-chlorophenyl)ethynyl]phenyl]ethynyl]-2-fluoro-4-pentylbenzene.

Molecular Properties

Compound Name1-[2-[4-[2-(4-chlorophenyl)ethynyl]phenyl]ethynyl]-2-fluoro-4-pentylbenzene
PubChem CID22112410
Molecular FormulaC27H22ClF
Molecular Weight400.92 g/mol
Exact Mass400.14
IUPAC Name1-[2-[4-[2-(4-chlorophenyl)ethynyl]phenyl]ethynyl]-2-fluoro-4-pentylbenzene
SMILESCCCCCc1ccc(C#Cc2ccc(C#Cc3ccc(Cl)cc3)cc2)c(F)c1
InChIInChI=1S/C27H22ClF/c1-2-3-4-5-24-13-17-25(27(29)20-24)16-12-22-9-6-21(7-10-22)8-11-23-14-18-26(28)19-15-23/h6-7,9-10,13-15,17-20H,2-5H2,1H3
InChIKeyZVUMJGRFRHAUSK-UHFFFAOYSA-N
XLogP7.01
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.92
LogP ≤ 57.01
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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Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-[2-(4-chlorophenyl)ethynyl]phenyl]ethynyl]-2-fluoro-4-pentylbenzene?
The IUPAC name of 1-[2-[4-[2-(4-chlorophenyl)ethynyl]phenyl]ethynyl]-2-fluoro-4-pentylbenzene (CID 22112410) is 1-[2-[4-[2-(4-chlorophenyl)ethynyl]phenyl]ethynyl]-2-fluoro-4-pentylbenzene.
What is the SMILES notation for 1-[2-[4-[2-(4-chlorophenyl)ethynyl]phenyl]ethynyl]-2-fluoro-4-pentylbenzene?
The canonical SMILES for 1-[2-[4-[2-(4-chlorophenyl)ethynyl]phenyl]ethynyl]-2-fluoro-4-pentylbenzene is CCCCCc1ccc(C#Cc2ccc(C#Cc3ccc(Cl)cc3)cc2)c(F)c1.
What is the InChIKey of 1-[2-[4-[2-(4-chlorophenyl)ethynyl]phenyl]ethynyl]-2-fluoro-4-pentylbenzene?
The InChIKey is ZVUMJGRFRHAUSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22ClF/c1-2-3-4-5-24-13-17-25(27(29)20-24)16-12-22-9-6-21(7-10-22)8-11-23-14-18-26(28)19-15-23/h6-7,9-10,13-15,17-20H,2-5H2,1H3.
What are the key properties of 1-[2-[4-[2-(4-chlorophenyl)ethynyl]phenyl]ethynyl]-2-fluoro-4-pentylbenzene?
1-[2-[4-[2-(4-chlorophenyl)ethynyl]phenyl]ethynyl]-2-fluoro-4-pentylbenzene has a molecular weight of 400.92 g/mol, XLogP of 7.01, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-[2-(4-chlorophenyl)ethynyl]phenyl]ethynyl]-2-fluoro-4-pentylbenzene is sourced from PubChem (CID 22112410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).