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

C32H29F — CID 139876065

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

1-fluoro-6-[2-[4-[2-(4-methylphenyl)ethyl]phenyl]ethynyl]-2-[(E)-pent-3-enyl]naphthalene (PubChem CID 139876065) has the molecular formula C32H29F and a molecular weight of 432.58 g/mol. Its IUPAC name is 1-fluoro-6-[2-[4-[2-(4-methylphenyl)ethyl]phenyl]ethynyl]-2-[(E)-pent-3-enyl]naphthalene.

Molecular Properties

• Compound Name: 1-fluoro-6-[2-[4-[2-(4-methylphenyl)ethyl]phenyl]ethynyl]-2-[(E)-pent-3-enyl]naphthalene
• PubChem CID: 139876065
• Molecular Formula: C32H29F
• Molecular Weight: 432.58 g/mol
• Exact Mass: 432.23
• IUPAC Name: 1-fluoro-6-[2-[4-[2-(4-methylphenyl)ethyl]phenyl]ethynyl]-2-[(E)-pent-3-enyl]naphthalene
• SMILES: C/C=C/CCc1ccc2cc(C#Cc3ccc(CCc4ccc(C)cc4)cc3)ccc2c1F
• InChI: InChI=1S/C32H29F/c1-3-4-5-6-29-20-21-30-23-28(19-22-31(30)32(29)33)18-17-27-15-13-26(14-16-27)12-11-25-9-7-24(2)8-10-25/h3-4,7-10,13-16,19-23H,5-6,11-12H2,1-2H3/b4-3+
• InChIKey: NYHGCMLKAATMTH-ONEGZZNKSA-N
• XLogP: 7.98
• TPSA: 0.00 Ų
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	432.58
LogP ≤ 5	7.98
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-[2-(4-methylphenyl)ethyl]phenyl]ethynyl]-2-[(E)-pent-3-enyl]naphthalene?

The IUPAC name of 1-fluoro-6-[2-[4-[2-(4-methylphenyl)ethyl]phenyl]ethynyl]-2-[(E)-pent-3-enyl]naphthalene (CID 139876065) is 1-fluoro-6-[2-[4-[2-(4-methylphenyl)ethyl]phenyl]ethynyl]-2-[(E)-pent-3-enyl]naphthalene.

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

The canonical SMILES for 1-fluoro-6-[2-[4-[2-(4-methylphenyl)ethyl]phenyl]ethynyl]-2-[(E)-pent-3-enyl]naphthalene is C/C=C/CCc1ccc2cc(C#Cc3ccc(CCc4ccc(C)cc4)cc3)ccc2c1F.

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

The InChIKey is NYHGCMLKAATMTH-ONEGZZNKSA-N. The full InChI is InChI=1S/C32H29F/c1-3-4-5-6-29-20-21-30-23-28(19-22-31(30)32(29)33)18-17-27-15-13-26(14-16-27)12-11-25-9-7-24(2)8-10-25/h3-4,7-10,13-16,19-23H,5-6,11-12H2,1-2H3/b4-3+.

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

1-fluoro-6-[2-[4-[2-(4-methylphenyl)ethyl]phenyl]ethynyl]-2-[(E)-pent-3-enyl]naphthalene has a molecular weight of 432.58 g/mol, XLogP of 7.98, 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-[2-(4-methylphenyl)ethyl]phenyl]ethynyl]-2-[(E)-pent-3-enyl]naphthalene is sourced from PubChem (CID 139876065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).