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

C32H35F — CID 139877147

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

1-fluoro-6-methyl-2-[2-[4-[2-[4-[(E)-pent-3-enyl]cyclohexyl]ethyl]phenyl]ethynyl]naphthalene (PubChem CID 139877147) has the molecular formula C32H35F and a molecular weight of 438.63 g/mol. Its IUPAC name is 1-fluoro-6-methyl-2-[2-[4-[2-[4-[(E)-pent-3-enyl]cyclohexyl]ethyl]phenyl]ethynyl]naphthalene.

Molecular Properties

• Compound Name: 1-fluoro-6-methyl-2-[2-[4-[2-[4-[(E)-pent-3-enyl]cyclohexyl]ethyl]phenyl]ethynyl]naphthalene
• PubChem CID: 139877147
• Molecular Formula: C32H35F
• Molecular Weight: 438.63 g/mol
• Exact Mass: 438.27
• IUPAC Name: 1-fluoro-6-methyl-2-[2-[4-[2-[4-[(E)-pent-3-enyl]cyclohexyl]ethyl]phenyl]ethynyl]naphthalene
• SMILES: C/C=C/CCC1CCC(CCc2ccc(C#Cc3ccc4cc(C)ccc4c3F)cc2)CC1
• InChI: InChI=1S/C32H35F/c1-3-4-5-6-25-8-10-26(11-9-25)12-13-27-14-16-28(17-15-27)18-19-29-20-21-30-23-24(2)7-22-31(30)32(29)33/h3-4,7,14-17,20-23,25-26H,5-6,8-13H2,1-2H3/b4-3+
• InChIKey: YXWULNKDLCKPQK-ONEGZZNKSA-N
• XLogP: 8.78
• 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	8.78
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-methyl-2-[2-[4-[2-[4-[(E)-pent-3-enyl]cyclohexyl]ethyl]phenyl]ethynyl]naphthalene?

The IUPAC name of 1-fluoro-6-methyl-2-[2-[4-[2-[4-[(E)-pent-3-enyl]cyclohexyl]ethyl]phenyl]ethynyl]naphthalene (CID 139877147) is 1-fluoro-6-methyl-2-[2-[4-[2-[4-[(E)-pent-3-enyl]cyclohexyl]ethyl]phenyl]ethynyl]naphthalene.

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

The canonical SMILES for 1-fluoro-6-methyl-2-[2-[4-[2-[4-[(E)-pent-3-enyl]cyclohexyl]ethyl]phenyl]ethynyl]naphthalene is C/C=C/CCC1CCC(CCc2ccc(C#Cc3ccc4cc(C)ccc4c3F)cc2)CC1.

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

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

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

1-fluoro-6-methyl-2-[2-[4-[2-[4-[(E)-pent-3-enyl]cyclohexyl]ethyl]phenyl]ethynyl]naphthalene has a molecular weight of 438.63 g/mol, XLogP of 8.78, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 1-fluoro-6-methyl-2-[2-[4-[2-[4-[(E)-pent-3-enyl]cyclohexyl]ethyl]phenyl]ethynyl]naphthalene is sourced from PubChem (CID 139877147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).