2-but-3-enyl-1-fluoro-6-[2-[4-[2-(4-pentylphenyl)ethyl]phenyl]ethynyl]naphthalene

C35H35F — CID 139876660

About 2-but-3-enyl-1-fluoro-6-[2-[4-[2-(4-pentylphenyl)ethyl]phenyl]ethynyl]naphthalene

2-but-3-enyl-1-fluoro-6-[2-[4-[2-(4-pentylphenyl)ethyl]phenyl]ethynyl]naphthalene (PubChem CID 139876660) has the molecular formula C35H35F and a molecular weight of 474.66 g/mol. Its IUPAC name is 2-but-3-enyl-1-fluoro-6-[2-[4-[2-(4-pentylphenyl)ethyl]phenyl]ethynyl]naphthalene.

Molecular Properties

• Compound Name: 2-but-3-enyl-1-fluoro-6-[2-[4-[2-(4-pentylphenyl)ethyl]phenyl]ethynyl]naphthalene
• PubChem CID: 139876660
• Molecular Formula: C35H35F
• Molecular Weight: 474.66 g/mol
• Exact Mass: 474.27
• IUPAC Name: 2-but-3-enyl-1-fluoro-6-[2-[4-[2-(4-pentylphenyl)ethyl]phenyl]ethynyl]naphthalene
• SMILES: C=CCCc1ccc2cc(C#Cc3ccc(CCc4ccc(CCCCC)cc4)cc3)ccc2c1F
• InChI: InChI=1S/C35H35F/c1-3-5-7-8-27-10-12-28(13-11-27)14-15-29-16-18-30(19-17-29)20-21-31-22-25-34-33(26-31)24-23-32(35(34)36)9-6-4-2/h4,10-13,16-19,22-26H,2-3,5-9,14-15H2,1H3
• InChIKey: RIXVFSXZZQZLSI-UHFFFAOYSA-N
• XLogP: 9.02
• TPSA: 0.00 Ų
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	474.66
LogP ≤ 5	9.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-but-3-enyl-1-fluoro-6-[2-[4-[2-(4-pentylphenyl)ethyl]phenyl]ethynyl]naphthalene?

The IUPAC name of 2-but-3-enyl-1-fluoro-6-[2-[4-[2-(4-pentylphenyl)ethyl]phenyl]ethynyl]naphthalene (CID 139876660) is 2-but-3-enyl-1-fluoro-6-[2-[4-[2-(4-pentylphenyl)ethyl]phenyl]ethynyl]naphthalene.

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

The canonical SMILES for 2-but-3-enyl-1-fluoro-6-[2-[4-[2-(4-pentylphenyl)ethyl]phenyl]ethynyl]naphthalene is C=CCCc1ccc2cc(C#Cc3ccc(CCc4ccc(CCCCC)cc4)cc3)ccc2c1F.

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

The InChIKey is RIXVFSXZZQZLSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H35F/c1-3-5-7-8-27-10-12-28(13-11-27)14-15-29-16-18-30(19-17-29)20-21-31-22-25-34-33(26-31)24-23-32(35(34)36)9-6-4-2/h4,10-13,16-19,22-26H,2-3,5-9,14-15H2,1H3.

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

2-but-3-enyl-1-fluoro-6-[2-[4-[2-(4-pentylphenyl)ethyl]phenyl]ethynyl]naphthalene has a molecular weight of 474.66 g/mol, XLogP of 9.02, 10 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 2-but-3-enyl-1-fluoro-6-[2-[4-[2-(4-pentylphenyl)ethyl]phenyl]ethynyl]naphthalene is sourced from PubChem (CID 139876660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).