2-(2,6-difluoro-4-pentylphenyl)-7-fluoro-6-[2-[4-(trifluoromethoxy)phenyl]ethynyl]-1,2,3,4-tetrahydronaphthalene

C30H26F6O — CID 139852058

About 2-(2,6-difluoro-4-pentylphenyl)-7-fluoro-6-[2-[4-(trifluoromethoxy)phenyl]ethynyl]-1,2,3,4-tetrahydronaphthalene

2-(2,6-difluoro-4-pentylphenyl)-7-fluoro-6-[2-[4-(trifluoromethoxy)phenyl]ethynyl]-1,2,3,4-tetrahydronaphthalene (PubChem CID 139852058) has the molecular formula C30H26F6O and a molecular weight of 516.53 g/mol. Its IUPAC name is 2-(2,6-difluoro-4-pentylphenyl)-7-fluoro-6-[2-[4-(trifluoromethoxy)phenyl]ethynyl]-1,2,3,4-tetrahydronaphthalene.

Molecular Properties

• Compound Name: 2-(2,6-difluoro-4-pentylphenyl)-7-fluoro-6-[2-[4-(trifluoromethoxy)phenyl]ethynyl]-1,2,3,4-tetrahydronaphthalene
• PubChem CID: 139852058
• Molecular Formula: C30H26F6O
• Molecular Weight: 516.53 g/mol
• Exact Mass: 516.19
• IUPAC Name: 2-(2,6-difluoro-4-pentylphenyl)-7-fluoro-6-[2-[4-(trifluoromethoxy)phenyl]ethynyl]-1,2,3,4-tetrahydronaphthalene
• SMILES: CCCCCc1cc(F)c(C2CCc3cc(C#Cc4ccc(OC(F)(F)F)cc4)c(F)cc3C2)c(F)c1
• InChI: InChI=1S/C30H26F6O/c1-2-3-4-5-20-14-27(32)29(28(33)15-20)23-11-10-21-16-22(26(31)18-24(21)17-23)9-6-19-7-12-25(13-8-19)37-30(34,35)36/h7-8,12-16,18,23H,2-5,10-11,17H2,1H3
• InChIKey: MHAOJXFGAZIYGF-UHFFFAOYSA-N
• XLogP: 8.41
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.53
LogP ≤ 5	8.41
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-(2,6-difluoro-4-pentylphenyl)-7-fluoro-6-[2-[4-(trifluoromethoxy)phenyl]ethynyl]-1,2,3,4-tetrahydronaphthalene?

The IUPAC name of 2-(2,6-difluoro-4-pentylphenyl)-7-fluoro-6-[2-[4-(trifluoromethoxy)phenyl]ethynyl]-1,2,3,4-tetrahydronaphthalene (CID 139852058) is 2-(2,6-difluoro-4-pentylphenyl)-7-fluoro-6-[2-[4-(trifluoromethoxy)phenyl]ethynyl]-1,2,3,4-tetrahydronaphthalene.

What is the SMILES notation for 2-(2,6-difluoro-4-pentylphenyl)-7-fluoro-6-[2-[4-(trifluoromethoxy)phenyl]ethynyl]-1,2,3,4-tetrahydronaphthalene?

The canonical SMILES for 2-(2,6-difluoro-4-pentylphenyl)-7-fluoro-6-[2-[4-(trifluoromethoxy)phenyl]ethynyl]-1,2,3,4-tetrahydronaphthalene is CCCCCc1cc(F)c(C2CCc3cc(C#Cc4ccc(OC(F)(F)F)cc4)c(F)cc3C2)c(F)c1.

What is the InChIKey of 2-(2,6-difluoro-4-pentylphenyl)-7-fluoro-6-[2-[4-(trifluoromethoxy)phenyl]ethynyl]-1,2,3,4-tetrahydronaphthalene?

The InChIKey is MHAOJXFGAZIYGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26F6O/c1-2-3-4-5-20-14-27(32)29(28(33)15-20)23-11-10-21-16-22(26(31)18-24(21)17-23)9-6-19-7-12-25(13-8-19)37-30(34,35)36/h7-8,12-16,18,23H,2-5,10-11,17H2,1H3.

What are the key properties of 2-(2,6-difluoro-4-pentylphenyl)-7-fluoro-6-[2-[4-(trifluoromethoxy)phenyl]ethynyl]-1,2,3,4-tetrahydronaphthalene?

2-(2,6-difluoro-4-pentylphenyl)-7-fluoro-6-[2-[4-(trifluoromethoxy)phenyl]ethynyl]-1,2,3,4-tetrahydronaphthalene has a molecular weight of 516.53 g/mol, XLogP of 8.41, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,6-difluoro-4-pentylphenyl)-7-fluoro-6-[2-[4-(trifluoromethoxy)phenyl]ethynyl]-1,2,3,4-tetrahydronaphthalene is sourced from PubChem (CID 139852058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).