1-fluoro-6-[2-(4-methylcyclohexyl)ethyl]-2-[2-[4-[(E)-pent-3-enyl]phenyl]ethynyl]naphthalene

C32H35F — CID 139876960

About 1-fluoro-6-[2-(4-methylcyclohexyl)ethyl]-2-[2-[4-[(E)-pent-3-enyl]phenyl]ethynyl]naphthalene

1-fluoro-6-[2-(4-methylcyclohexyl)ethyl]-2-[2-[4-[(E)-pent-3-enyl]phenyl]ethynyl]naphthalene (PubChem CID 139876960) has the molecular formula C32H35F and a molecular weight of 438.63 g/mol. Its IUPAC name is 1-fluoro-6-[2-(4-methylcyclohexyl)ethyl]-2-[2-[4-[(E)-pent-3-enyl]phenyl]ethynyl]naphthalene.

Molecular Properties

• Compound Name: 1-fluoro-6-[2-(4-methylcyclohexyl)ethyl]-2-[2-[4-[(E)-pent-3-enyl]phenyl]ethynyl]naphthalene
• PubChem CID: 139876960
• Molecular Formula: C32H35F
• Molecular Weight: 438.63 g/mol
• Exact Mass: 438.27
• IUPAC Name: 1-fluoro-6-[2-(4-methylcyclohexyl)ethyl]-2-[2-[4-[(E)-pent-3-enyl]phenyl]ethynyl]naphthalene
• SMILES: C/C=C/CCc1ccc(C#Cc2ccc3cc(CCC4CCC(C)CC4)ccc3c2F)cc1
• InChI: InChI=1S/C32H35F/c1-3-4-5-6-25-11-13-27(14-12-25)17-19-29-20-21-30-23-28(18-22-31(30)32(29)33)16-15-26-9-7-24(2)8-10-26/h3-4,11-14,18,20-24,26H,5-10,15-16H2,1-2H3/b4-3+
• InChIKey: BVEYSCJHCOWMRB-ONEGZZNKSA-N
• XLogP: 8.65
• TPSA: 0.00 Ų
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	438.63
LogP ≤ 5	8.65
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 1-fluoro-6-[2-(4-methylcyclohexyl)ethyl]-2-[2-[4-[(E)-pent-3-enyl]phenyl]ethynyl]naphthalene?

The IUPAC name of 1-fluoro-6-[2-(4-methylcyclohexyl)ethyl]-2-[2-[4-[(E)-pent-3-enyl]phenyl]ethynyl]naphthalene (CID 139876960) is 1-fluoro-6-[2-(4-methylcyclohexyl)ethyl]-2-[2-[4-[(E)-pent-3-enyl]phenyl]ethynyl]naphthalene.

What is the SMILES notation for 1-fluoro-6-[2-(4-methylcyclohexyl)ethyl]-2-[2-[4-[(E)-pent-3-enyl]phenyl]ethynyl]naphthalene?

The canonical SMILES for 1-fluoro-6-[2-(4-methylcyclohexyl)ethyl]-2-[2-[4-[(E)-pent-3-enyl]phenyl]ethynyl]naphthalene is C/C=C/CCc1ccc(C#Cc2ccc3cc(CCC4CCC(C)CC4)ccc3c2F)cc1.

What is the InChIKey of 1-fluoro-6-[2-(4-methylcyclohexyl)ethyl]-2-[2-[4-[(E)-pent-3-enyl]phenyl]ethynyl]naphthalene?

The InChIKey is BVEYSCJHCOWMRB-ONEGZZNKSA-N. The full InChI is InChI=1S/C32H35F/c1-3-4-5-6-25-11-13-27(14-12-25)17-19-29-20-21-30-23-28(18-22-31(30)32(29)33)16-15-26-9-7-24(2)8-10-26/h3-4,11-14,18,20-24,26H,5-10,15-16H2,1-2H3/b4-3+.

What are the key properties of 1-fluoro-6-[2-(4-methylcyclohexyl)ethyl]-2-[2-[4-[(E)-pent-3-enyl]phenyl]ethynyl]naphthalene?

1-fluoro-6-[2-(4-methylcyclohexyl)ethyl]-2-[2-[4-[(E)-pent-3-enyl]phenyl]ethynyl]naphthalene has a molecular weight of 438.63 g/mol, XLogP of 8.65, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 1-fluoro-6-[2-(4-methylcyclohexyl)ethyl]-2-[2-[4-[(E)-pent-3-enyl]phenyl]ethynyl]naphthalene is sourced from PubChem (CID 139876960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).