2-(2-fluoro-4-pentylphenyl)-6-[2-[4-(trifluoromethoxy)phenyl]ethynyl]-1,2,3,4-tetrahydronaphthalene

C30H28F4O — CID 139853489

About 2-(2-fluoro-4-pentylphenyl)-6-[2-[4-(trifluoromethoxy)phenyl]ethynyl]-1,2,3,4-tetrahydronaphthalene

2-(2-fluoro-4-pentylphenyl)-6-[2-[4-(trifluoromethoxy)phenyl]ethynyl]-1,2,3,4-tetrahydronaphthalene (PubChem CID 139853489) has the molecular formula C30H28F4O and a molecular weight of 480.55 g/mol. Its IUPAC name is 2-(2-fluoro-4-pentylphenyl)-6-[2-[4-(trifluoromethoxy)phenyl]ethynyl]-1,2,3,4-tetrahydronaphthalene.

Molecular Properties

• Compound Name: 2-(2-fluoro-4-pentylphenyl)-6-[2-[4-(trifluoromethoxy)phenyl]ethynyl]-1,2,3,4-tetrahydronaphthalene
• PubChem CID: 139853489
• Molecular Formula: C30H28F4O
• Molecular Weight: 480.55 g/mol
• Exact Mass: 480.21
• IUPAC Name: 2-(2-fluoro-4-pentylphenyl)-6-[2-[4-(trifluoromethoxy)phenyl]ethynyl]-1,2,3,4-tetrahydronaphthalene
• SMILES: CCCCCc1ccc(C2CCc3cc(C#Cc4ccc(OC(F)(F)F)cc4)ccc3C2)c(F)c1
• InChI: InChI=1S/C30H28F4O/c1-2-3-4-5-22-11-17-28(29(31)19-22)26-14-13-24-18-23(8-12-25(24)20-26)7-6-21-9-15-27(16-10-21)35-30(32,33)34/h8-12,15-19,26H,2-5,13-14,20H2,1H3
• InChIKey: HLKIYDIPTDAISV-UHFFFAOYSA-N
• XLogP: 8.13
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	480.55
LogP ≤ 5	8.13
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(2-fluoro-4-pentylphenyl)-6-[2-[4-(trifluoromethoxy)phenyl]ethynyl]-1,2,3,4-tetrahydronaphthalene?

The IUPAC name of 2-(2-fluoro-4-pentylphenyl)-6-[2-[4-(trifluoromethoxy)phenyl]ethynyl]-1,2,3,4-tetrahydronaphthalene (CID 139853489) is 2-(2-fluoro-4-pentylphenyl)-6-[2-[4-(trifluoromethoxy)phenyl]ethynyl]-1,2,3,4-tetrahydronaphthalene.

What is the SMILES notation for 2-(2-fluoro-4-pentylphenyl)-6-[2-[4-(trifluoromethoxy)phenyl]ethynyl]-1,2,3,4-tetrahydronaphthalene?

The canonical SMILES for 2-(2-fluoro-4-pentylphenyl)-6-[2-[4-(trifluoromethoxy)phenyl]ethynyl]-1,2,3,4-tetrahydronaphthalene is CCCCCc1ccc(C2CCc3cc(C#Cc4ccc(OC(F)(F)F)cc4)ccc3C2)c(F)c1.

What is the InChIKey of 2-(2-fluoro-4-pentylphenyl)-6-[2-[4-(trifluoromethoxy)phenyl]ethynyl]-1,2,3,4-tetrahydronaphthalene?

The InChIKey is HLKIYDIPTDAISV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28F4O/c1-2-3-4-5-22-11-17-28(29(31)19-22)26-14-13-24-18-23(8-12-25(24)20-26)7-6-21-9-15-27(16-10-21)35-30(32,33)34/h8-12,15-19,26H,2-5,13-14,20H2,1H3.

What are the key properties of 2-(2-fluoro-4-pentylphenyl)-6-[2-[4-(trifluoromethoxy)phenyl]ethynyl]-1,2,3,4-tetrahydronaphthalene?

2-(2-fluoro-4-pentylphenyl)-6-[2-[4-(trifluoromethoxy)phenyl]ethynyl]-1,2,3,4-tetrahydronaphthalene has a molecular weight of 480.55 g/mol, XLogP of 8.13, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2-fluoro-4-pentylphenyl)-6-[2-[4-(trifluoromethoxy)phenyl]ethynyl]-1,2,3,4-tetrahydronaphthalene is sourced from PubChem (CID 139853489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).