2-[4-[2,6-difluoro-4-(6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)phenyl]phenyl]-4,4-dimethyl-5H-1,3-oxazole

C33H43F2NO — CID 22384798

About 2-[4-[2,6-difluoro-4-(6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)phenyl]phenyl]-4,4-dimethyl-5H-1,3-oxazole

2-[4-[2,6-difluoro-4-(6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)phenyl]phenyl]-4,4-dimethyl-5H-1,3-oxazole (PubChem CID 22384798) has the molecular formula C33H43F2NO and a molecular weight of 507.71 g/mol. Its IUPAC name is 2-[4-[2,6-difluoro-4-(6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)phenyl]phenyl]-4,4-dimethyl-5H-1,3-oxazole.

Molecular Properties

• Compound Name: 2-[4-[2,6-difluoro-4-(6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)phenyl]phenyl]-4,4-dimethyl-5H-1,3-oxazole
• PubChem CID: 22384798
• Molecular Formula: C33H43F2NO
• Molecular Weight: 507.71 g/mol
• Exact Mass: 507.33
• IUPAC Name: 2-[4-[2,6-difluoro-4-(6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)phenyl]phenyl]-4,4-dimethyl-5H-1,3-oxazole
• SMILES: CCCCCCC1CCC2CC(c3cc(F)c(-c4ccc(C5=NC(C)(C)CO5)cc4)c(F)c3)CCC2C1
• InChI: InChI=1S/C33H43F2NO/c1-4-5-6-7-8-22-9-10-26-18-27(16-15-25(26)17-22)28-19-29(34)31(30(35)20-28)23-11-13-24(14-12-23)32-36-33(2,3)21-37-32/h11-14,19-20,22,25-27H,4-10,15-18,21H2,1-3H3
• InChIKey: GRPHVZXWPQBYMN-UHFFFAOYSA-N
• XLogP: 9.46
• TPSA: 21.59 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	507.71
LogP ≤ 5	9.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2,6-difluoro-4-(6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)phenyl]phenyl]-4,4-dimethyl-5H-1,3-oxazole?

The IUPAC name of 2-[4-[2,6-difluoro-4-(6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)phenyl]phenyl]-4,4-dimethyl-5H-1,3-oxazole (CID 22384798) is 2-[4-[2,6-difluoro-4-(6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)phenyl]phenyl]-4,4-dimethyl-5H-1,3-oxazole.

What is the SMILES notation for 2-[4-[2,6-difluoro-4-(6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)phenyl]phenyl]-4,4-dimethyl-5H-1,3-oxazole?

The canonical SMILES for 2-[4-[2,6-difluoro-4-(6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)phenyl]phenyl]-4,4-dimethyl-5H-1,3-oxazole is CCCCCCC1CCC2CC(c3cc(F)c(-c4ccc(C5=NC(C)(C)CO5)cc4)c(F)c3)CCC2C1.

What is the InChIKey of 2-[4-[2,6-difluoro-4-(6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)phenyl]phenyl]-4,4-dimethyl-5H-1,3-oxazole?

The InChIKey is GRPHVZXWPQBYMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H43F2NO/c1-4-5-6-7-8-22-9-10-26-18-27(16-15-25(26)17-22)28-19-29(34)31(30(35)20-28)23-11-13-24(14-12-23)32-36-33(2,3)21-37-32/h11-14,19-20,22,25-27H,4-10,15-18,21H2,1-3H3.

What are the key properties of 2-[4-[2,6-difluoro-4-(6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)phenyl]phenyl]-4,4-dimethyl-5H-1,3-oxazole?

2-[4-[2,6-difluoro-4-(6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)phenyl]phenyl]-4,4-dimethyl-5H-1,3-oxazole has a molecular weight of 507.71 g/mol, XLogP of 9.46, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2,6-difluoro-4-(6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)phenyl]phenyl]-4,4-dimethyl-5H-1,3-oxazole is sourced from PubChem (CID 22384798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).