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

C33H42F3NO — CID 22383809

About 2-[4-[2,6-difluoro-4-(6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)phenyl]-2-fluorophenyl]-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]-2-fluorophenyl]-4,4-dimethyl-5H-1,3-oxazole (PubChem CID 22383809) has the molecular formula C33H42F3NO and a molecular weight of 525.70 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]-2-fluorophenyl]-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]-2-fluorophenyl]-4,4-dimethyl-5H-1,3-oxazole
• PubChem CID: 22383809
• Molecular Formula: C33H42F3NO
• Molecular Weight: 525.70 g/mol
• Exact Mass: 525.32
• IUPAC Name: 2-[4-[2,6-difluoro-4-(6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)phenyl]-2-fluorophenyl]-4,4-dimethyl-5H-1,3-oxazole
• SMILES: CCCCCCC1CCC2CC(c3cc(F)c(-c4ccc(C5=NC(C)(C)CO5)c(F)c4)c(F)c3)CCC2C1
• InChI: InChI=1S/C33H42F3NO/c1-4-5-6-7-8-21-9-10-23-16-24(12-11-22(23)15-21)26-18-29(35)31(30(36)19-26)25-13-14-27(28(34)17-25)32-37-33(2,3)20-38-32/h13-14,17-19,21-24H,4-12,15-16,20H2,1-3H3
• InChIKey: UXTOFQPTLGBLIJ-UHFFFAOYSA-N
• XLogP: 9.60
• TPSA: 21.59 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.70
LogP ≤ 5	9.60
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]-2-fluorophenyl]-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]-2-fluorophenyl]-4,4-dimethyl-5H-1,3-oxazole (CID 22383809) is 2-[4-[2,6-difluoro-4-(6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)phenyl]-2-fluorophenyl]-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]-2-fluorophenyl]-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]-2-fluorophenyl]-4,4-dimethyl-5H-1,3-oxazole is CCCCCCC1CCC2CC(c3cc(F)c(-c4ccc(C5=NC(C)(C)CO5)c(F)c4)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]-2-fluorophenyl]-4,4-dimethyl-5H-1,3-oxazole?

The InChIKey is UXTOFQPTLGBLIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H42F3NO/c1-4-5-6-7-8-21-9-10-23-16-24(12-11-22(23)15-21)26-18-29(35)31(30(36)19-26)25-13-14-27(28(34)17-25)32-37-33(2,3)20-38-32/h13-14,17-19,21-24H,4-12,15-16,20H2,1-3H3.

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]-2-fluorophenyl]-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]-2-fluorophenyl]-4,4-dimethyl-5H-1,3-oxazole has a molecular weight of 525.70 g/mol, XLogP of 9.60, 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]-2-fluorophenyl]-4,4-dimethyl-5H-1,3-oxazole is sourced from PubChem (CID 22383809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).