2-[4-(3,5-difluoro-4-methoxyphenyl)phenyl]-6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene

C28H36F2O — CID 22383610

About 2-[4-(3,5-difluoro-4-methoxyphenyl)phenyl]-6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene

2-[4-(3,5-difluoro-4-methoxyphenyl)phenyl]-6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene (PubChem CID 22383610) has the molecular formula C28H36F2O and a molecular weight of 426.59 g/mol. Its IUPAC name is 2-[4-(3,5-difluoro-4-methoxyphenyl)phenyl]-6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene.

Molecular Properties

• Compound Name: 2-[4-(3,5-difluoro-4-methoxyphenyl)phenyl]-6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
• PubChem CID: 22383610
• Molecular Formula: C28H36F2O
• Molecular Weight: 426.59 g/mol
• Exact Mass: 426.27
• IUPAC Name: 2-[4-(3,5-difluoro-4-methoxyphenyl)phenyl]-6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
• SMILES: CCCCCC1CCC2CC(c3ccc(-c4cc(F)c(OC)c(F)c4)cc3)CCC2C1
• InChI: InChI=1S/C28H36F2O/c1-3-4-5-6-19-7-8-24-16-23(14-13-22(24)15-19)20-9-11-21(12-10-20)25-17-26(29)28(31-2)27(30)18-25/h9-12,17-19,22-24H,3-8,13-16H2,1-2H3
• InChIKey: IJJZMKGKSSYHFQ-UHFFFAOYSA-N
• XLogP: 8.52
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	426.59
LogP ≤ 5	8.52
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 2-[4-(3,5-difluoro-4-methoxyphenyl)phenyl]-6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?

The IUPAC name of 2-[4-(3,5-difluoro-4-methoxyphenyl)phenyl]-6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene (CID 22383610) is 2-[4-(3,5-difluoro-4-methoxyphenyl)phenyl]-6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene.

What is the SMILES notation for 2-[4-(3,5-difluoro-4-methoxyphenyl)phenyl]-6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?

The canonical SMILES for 2-[4-(3,5-difluoro-4-methoxyphenyl)phenyl]-6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene is CCCCCC1CCC2CC(c3ccc(-c4cc(F)c(OC)c(F)c4)cc3)CCC2C1.

What is the InChIKey of 2-[4-(3,5-difluoro-4-methoxyphenyl)phenyl]-6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?

The InChIKey is IJJZMKGKSSYHFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36F2O/c1-3-4-5-6-19-7-8-24-16-23(14-13-22(24)15-19)20-9-11-21(12-10-20)25-17-26(29)28(31-2)27(30)18-25/h9-12,17-19,22-24H,3-8,13-16H2,1-2H3.

What are the key properties of 2-[4-(3,5-difluoro-4-methoxyphenyl)phenyl]-6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?

2-[4-(3,5-difluoro-4-methoxyphenyl)phenyl]-6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene has a molecular weight of 426.59 g/mol, XLogP of 8.52, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(3,5-difluoro-4-methoxyphenyl)phenyl]-6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene is sourced from PubChem (CID 22383610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).