4-[4-[2-(4-but-1-enylcyclohexyl)ethynyl]phenyl]-1-chloro-2-fluorobenzene

C₂₄H₂₄ClF — CID 54507419

About 4-[4-[2-(4-but-1-enylcyclohexyl)ethynyl]phenyl]-1-chloro-2-fluorobenzene

4-[4-[2-(4-but-1-enylcyclohexyl)ethynyl]phenyl]-1-chloro-2-fluorobenzene (PubChem CID 54507419) has the molecular formula C₂₄H₂₄ClF and a molecular weight of 366.91 g/mol. Its IUPAC name is 4-[4-[2-(4-but-1-enylcyclohexyl)ethynyl]phenyl]-1-chloro-2-fluorobenzene.

Molecular Properties

• Compound Name: 4-[4-[2-(4-but-1-enylcyclohexyl)ethynyl]phenyl]-1-chloro-2-fluorobenzene
• PubChem CID: 54507419
• Molecular Formula: C₂₄H₂₄ClF
• Molecular Weight: 366.91 g/mol
• Exact Mass: 366.16
• IUPAC Name: 4-[4-[2-(4-but-1-enylcyclohexyl)ethynyl]phenyl]-1-chloro-2-fluorobenzene
• SMILES: CCC=CC1CCC(C#Cc2ccc(-c3ccc(Cl)c(F)c3)cc2)CC1
• InChI: InChI=1S/C24H24ClF/c1-2-3-4-18-5-7-19(8-6-18)9-10-20-11-13-21(14-12-20)22-15-16-23(25)24(26)17-22/h3-4,11-19H,2,5-8H2,1H3
• InChIKey: YGRVGFBFYAVQIU-UHFFFAOYSA-N
• XLogP: 7.27
• TPSA: 0.00 Ų
• Rotatable Bonds: 3
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	366.91
LogP ≤ 5	7.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-(4-but-1-enylcyclohexyl)ethynyl]phenyl]-1-chloro-2-fluorobenzene?

The IUPAC name of 4-[4-[2-(4-but-1-enylcyclohexyl)ethynyl]phenyl]-1-chloro-2-fluorobenzene (CID 54507419) is 4-[4-[2-(4-but-1-enylcyclohexyl)ethynyl]phenyl]-1-chloro-2-fluorobenzene.

What is the SMILES notation for 4-[4-[2-(4-but-1-enylcyclohexyl)ethynyl]phenyl]-1-chloro-2-fluorobenzene?

The canonical SMILES for 4-[4-[2-(4-but-1-enylcyclohexyl)ethynyl]phenyl]-1-chloro-2-fluorobenzene is CCC=CC1CCC(C#Cc2ccc(-c3ccc(Cl)c(F)c3)cc2)CC1.

What is the InChIKey of 4-[4-[2-(4-but-1-enylcyclohexyl)ethynyl]phenyl]-1-chloro-2-fluorobenzene?

The InChIKey is YGRVGFBFYAVQIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClF/c1-2-3-4-18-5-7-19(8-6-18)9-10-20-11-13-21(14-12-20)22-15-16-23(25)24(26)17-22/h3-4,11-19H,2,5-8H2,1H3.

What are the key properties of 4-[4-[2-(4-but-1-enylcyclohexyl)ethynyl]phenyl]-1-chloro-2-fluorobenzene?

4-[4-[2-(4-but-1-enylcyclohexyl)ethynyl]phenyl]-1-chloro-2-fluorobenzene has a molecular weight of 366.91 g/mol, XLogP of 7.27, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[2-(4-but-1-enylcyclohexyl)ethynyl]phenyl]-1-chloro-2-fluorobenzene is sourced from PubChem (CID 54507419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 54507419 — identifiers, structure, computed properties (public domain)

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