(4-cyano-3,5-difluorophenyl) 3-fluoro-4-(6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)benzoate

C30H34F3NO2 — CID 22383166

About (4-cyano-3,5-difluorophenyl) 3-fluoro-4-(6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)benzoate

(4-cyano-3,5-difluorophenyl) 3-fluoro-4-(6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)benzoate (PubChem CID 22383166) has the molecular formula C30H34F3NO2 and a molecular weight of 497.60 g/mol. Its IUPAC name is (4-cyano-3,5-difluorophenyl) 3-fluoro-4-(6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)benzoate.

Molecular Properties

• Compound Name: (4-cyano-3,5-difluorophenyl) 3-fluoro-4-(6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)benzoate
• PubChem CID: 22383166
• Molecular Formula: C30H34F3NO2
• Molecular Weight: 497.60 g/mol
• Exact Mass: 497.25
• IUPAC Name: (4-cyano-3,5-difluorophenyl) 3-fluoro-4-(6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)benzoate
• SMILES: CCCCCCC1CCC2CC(c3ccc(C(=O)Oc4cc(F)c(C#N)c(F)c4)cc3F)CCC2C1
• InChI: InChI=1S/C30H34F3NO2/c1-2-3-4-5-6-19-7-8-21-14-22(10-9-20(21)13-19)25-12-11-23(15-27(25)31)30(35)36-24-16-28(32)26(18-34)29(33)17-24/h11-12,15-17,19-22H,2-10,13-14H2,1H3
• InChIKey: BSUZFXDCMOEJCY-UHFFFAOYSA-N
• XLogP: 8.47
• TPSA: 50.09 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	497.60
LogP ≤ 5	8.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4-cyano-3,5-difluorophenyl) 3-fluoro-4-(6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)benzoate?

The IUPAC name of (4-cyano-3,5-difluorophenyl) 3-fluoro-4-(6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)benzoate (CID 22383166) is (4-cyano-3,5-difluorophenyl) 3-fluoro-4-(6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)benzoate.

What is the SMILES notation for (4-cyano-3,5-difluorophenyl) 3-fluoro-4-(6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)benzoate?

The canonical SMILES for (4-cyano-3,5-difluorophenyl) 3-fluoro-4-(6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)benzoate is CCCCCCC1CCC2CC(c3ccc(C(=O)Oc4cc(F)c(C#N)c(F)c4)cc3F)CCC2C1.

What is the InChIKey of (4-cyano-3,5-difluorophenyl) 3-fluoro-4-(6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)benzoate?

The InChIKey is BSUZFXDCMOEJCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34F3NO2/c1-2-3-4-5-6-19-7-8-21-14-22(10-9-20(21)13-19)25-12-11-23(15-27(25)31)30(35)36-24-16-28(32)26(18-34)29(33)17-24/h11-12,15-17,19-22H,2-10,13-14H2,1H3.

What are the key properties of (4-cyano-3,5-difluorophenyl) 3-fluoro-4-(6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)benzoate?

(4-cyano-3,5-difluorophenyl) 3-fluoro-4-(6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)benzoate has a molecular weight of 497.60 g/mol, XLogP of 8.47, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (4-cyano-3,5-difluorophenyl) 3-fluoro-4-(6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)benzoate is sourced from PubChem (CID 22383166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).