1,7-difluoro-2-(6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-6-methoxynaphthalene

C27H36F2O — CID 22383101

About 1,7-difluoro-2-(6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-6-methoxynaphthalene

1,7-difluoro-2-(6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-6-methoxynaphthalene (PubChem CID 22383101) has the molecular formula C27H36F2O and a molecular weight of 414.58 g/mol. Its IUPAC name is 1,7-difluoro-2-(6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-6-methoxynaphthalene.

Molecular Properties

• Compound Name: 1,7-difluoro-2-(6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-6-methoxynaphthalene
• PubChem CID: 22383101
• Molecular Formula: C27H36F2O
• Molecular Weight: 414.58 g/mol
• Exact Mass: 414.27
• IUPAC Name: 1,7-difluoro-2-(6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-6-methoxynaphthalene
• SMILES: CCCCCCC1CCC2CC(c3ccc4cc(OC)c(F)cc4c3F)CCC2C1
• InChI: InChI=1S/C27H36F2O/c1-3-4-5-6-7-18-8-9-20-15-21(11-10-19(20)14-18)23-13-12-22-16-26(30-2)25(28)17-24(22)27(23)29/h12-13,16-21H,3-11,14-15H2,1-2H3
• InChIKey: QVDWTBSMWQZBCV-UHFFFAOYSA-N
• XLogP: 8.40
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	414.58
LogP ≤ 5	8.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1,7-difluoro-2-(6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-6-methoxynaphthalene?

The IUPAC name of 1,7-difluoro-2-(6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-6-methoxynaphthalene (CID 22383101) is 1,7-difluoro-2-(6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-6-methoxynaphthalene.

What is the SMILES notation for 1,7-difluoro-2-(6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-6-methoxynaphthalene?

The canonical SMILES for 1,7-difluoro-2-(6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-6-methoxynaphthalene is CCCCCCC1CCC2CC(c3ccc4cc(OC)c(F)cc4c3F)CCC2C1.

What is the InChIKey of 1,7-difluoro-2-(6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-6-methoxynaphthalene?

The InChIKey is QVDWTBSMWQZBCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36F2O/c1-3-4-5-6-7-18-8-9-20-15-21(11-10-19(20)14-18)23-13-12-22-16-26(30-2)25(28)17-24(22)27(23)29/h12-13,16-21H,3-11,14-15H2,1-2H3.

What are the key properties of 1,7-difluoro-2-(6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-6-methoxynaphthalene?

1,7-difluoro-2-(6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-6-methoxynaphthalene has a molecular weight of 414.58 g/mol, XLogP of 8.40, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 1,7-difluoro-2-(6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-6-methoxynaphthalene is sourced from PubChem (CID 22383101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).