2-[4-(difluoromethoxy)phenyl]-6-(4-ethenylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene

C25H34F2O — CID 139868354

About 2-[4-(difluoromethoxy)phenyl]-6-(4-ethenylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene

2-[4-(difluoromethoxy)phenyl]-6-(4-ethenylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene (PubChem CID 139868354) has the molecular formula C25H34F2O and a molecular weight of 388.54 g/mol. Its IUPAC name is 2-[4-(difluoromethoxy)phenyl]-6-(4-ethenylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene.

Molecular Properties

• Compound Name: 2-[4-(difluoromethoxy)phenyl]-6-(4-ethenylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
• PubChem CID: 139868354
• Molecular Formula: C25H34F2O
• Molecular Weight: 388.54 g/mol
• Exact Mass: 388.26
• IUPAC Name: 2-[4-(difluoromethoxy)phenyl]-6-(4-ethenylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
• SMILES: C=CC1CCC(C2CCC3CC(c4ccc(OC(F)F)cc4)CCC3C2)CC1
• InChI: InChI=1S/C25H34F2O/c1-2-17-3-5-18(6-4-17)20-7-9-23-16-21(8-10-22(23)15-20)19-11-13-24(14-12-19)28-25(26)27/h2,11-14,17-18,20-23,25H,1,3-10,15-16H2
• InChIKey: RXQDQUAFCPENLV-UHFFFAOYSA-N
• XLogP: 7.58
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	388.54
LogP ≤ 5	7.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-(difluoromethoxy)phenyl]-6-(4-ethenylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?

The IUPAC name of 2-[4-(difluoromethoxy)phenyl]-6-(4-ethenylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene (CID 139868354) is 2-[4-(difluoromethoxy)phenyl]-6-(4-ethenylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene.

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

The canonical SMILES for 2-[4-(difluoromethoxy)phenyl]-6-(4-ethenylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene is C=CC1CCC(C2CCC3CC(c4ccc(OC(F)F)cc4)CCC3C2)CC1.

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

The InChIKey is RXQDQUAFCPENLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34F2O/c1-2-17-3-5-18(6-4-17)20-7-9-23-16-21(8-10-22(23)15-20)19-11-13-24(14-12-19)28-25(26)27/h2,11-14,17-18,20-23,25H,1,3-10,15-16H2.

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

2-[4-(difluoromethoxy)phenyl]-6-(4-ethenylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene has a molecular weight of 388.54 g/mol, XLogP of 7.58, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(difluoromethoxy)phenyl]-6-(4-ethenylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene is sourced from PubChem (CID 139868354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).