[4-(difluoromethoxy)-3,5-difluorophenyl] 4-(6-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)cyclohexane-1-carboxylate

C28H38F4O3 — CID 139869272

About [4-(difluoromethoxy)-3,5-difluorophenyl] 4-(6-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)cyclohexane-1-carboxylate

[4-(difluoromethoxy)-3,5-difluorophenyl] 4-(6-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)cyclohexane-1-carboxylate (PubChem CID 139869272) has the molecular formula C28H38F4O3 and a molecular weight of 498.60 g/mol. Its IUPAC name is [4-(difluoromethoxy)-3,5-difluorophenyl] 4-(6-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)cyclohexane-1-carboxylate.

Molecular Properties

• Compound Name: [4-(difluoromethoxy)-3,5-difluorophenyl] 4-(6-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)cyclohexane-1-carboxylate
• PubChem CID: 139869272
• Molecular Formula: C28H38F4O3
• Molecular Weight: 498.60 g/mol
• Exact Mass: 498.28
• IUPAC Name: [4-(difluoromethoxy)-3,5-difluorophenyl] 4-(6-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)cyclohexane-1-carboxylate
• SMILES: CCCCC1CCC2CC(C3CCC(C(=O)Oc4cc(F)c(OC(F)F)c(F)c4)CC3)CCC2C1
• InChI: InChI=1S/C28H38F4O3/c1-2-3-4-17-5-6-22-14-21(12-11-20(22)13-17)18-7-9-19(10-8-18)27(33)34-23-15-24(29)26(25(30)16-23)35-28(31)32/h15-22,28H,2-14H2,1H3
• InChIKey: FXUGTFKKCXUQCW-UHFFFAOYSA-N
• XLogP: 8.30
• TPSA: 35.53 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.60
LogP ≤ 5	8.30
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-(difluoromethoxy)-3,5-difluorophenyl] 4-(6-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)cyclohexane-1-carboxylate?

The IUPAC name of [4-(difluoromethoxy)-3,5-difluorophenyl] 4-(6-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)cyclohexane-1-carboxylate (CID 139869272) is [4-(difluoromethoxy)-3,5-difluorophenyl] 4-(6-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)cyclohexane-1-carboxylate.

What is the SMILES notation for [4-(difluoromethoxy)-3,5-difluorophenyl] 4-(6-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)cyclohexane-1-carboxylate?

The canonical SMILES for [4-(difluoromethoxy)-3,5-difluorophenyl] 4-(6-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)cyclohexane-1-carboxylate is CCCCC1CCC2CC(C3CCC(C(=O)Oc4cc(F)c(OC(F)F)c(F)c4)CC3)CCC2C1.

What is the InChIKey of [4-(difluoromethoxy)-3,5-difluorophenyl] 4-(6-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)cyclohexane-1-carboxylate?

The InChIKey is FXUGTFKKCXUQCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38F4O3/c1-2-3-4-17-5-6-22-14-21(12-11-20(22)13-17)18-7-9-19(10-8-18)27(33)34-23-15-24(29)26(25(30)16-23)35-28(31)32/h15-22,28H,2-14H2,1H3.

What are the key properties of [4-(difluoromethoxy)-3,5-difluorophenyl] 4-(6-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)cyclohexane-1-carboxylate?

[4-(difluoromethoxy)-3,5-difluorophenyl] 4-(6-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)cyclohexane-1-carboxylate has a molecular weight of 498.60 g/mol, XLogP of 8.30, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [4-(difluoromethoxy)-3,5-difluorophenyl] 4-(6-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)cyclohexane-1-carboxylate is sourced from PubChem (CID 139869272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).