2-[4-[4-(difluoromethoxy)phenyl]-3-fluorophenyl]-6-[(E)-pent-3-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene

C28H33F3O — CID 139868687

About 2-[4-[4-(difluoromethoxy)phenyl]-3-fluorophenyl]-6-[(E)-pent-3-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene

2-[4-[4-(difluoromethoxy)phenyl]-3-fluorophenyl]-6-[(E)-pent-3-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene (PubChem CID 139868687) has the molecular formula C28H33F3O and a molecular weight of 442.57 g/mol. Its IUPAC name is 2-[4-[4-(difluoromethoxy)phenyl]-3-fluorophenyl]-6-[(E)-pent-3-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene.

Molecular Properties

• Compound Name: 2-[4-[4-(difluoromethoxy)phenyl]-3-fluorophenyl]-6-[(E)-pent-3-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
• PubChem CID: 139868687
• Molecular Formula: C28H33F3O
• Molecular Weight: 442.57 g/mol
• Exact Mass: 442.25
• IUPAC Name: 2-[4-[4-(difluoromethoxy)phenyl]-3-fluorophenyl]-6-[(E)-pent-3-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
• SMILES: C/C=C/CCC1CCC2CC(c3ccc(-c4ccc(OC(F)F)cc4)c(F)c3)CCC2C1
• InChI: InChI=1S/C28H33F3O/c1-2-3-4-5-19-6-7-22-17-23(9-8-21(22)16-19)24-12-15-26(27(29)18-24)20-10-13-25(14-11-20)32-28(30)31/h2-3,10-15,18-19,21-23,28H,4-9,16-17H2,1H3/b3-2+
• InChIKey: XSKPHHNCHIQNKR-NSCUHMNNSA-N
• XLogP: 8.75
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	442.57
LogP ≤ 5	8.75
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-[4-(difluoromethoxy)phenyl]-3-fluorophenyl]-6-[(E)-pent-3-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?

The IUPAC name of 2-[4-[4-(difluoromethoxy)phenyl]-3-fluorophenyl]-6-[(E)-pent-3-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene (CID 139868687) is 2-[4-[4-(difluoromethoxy)phenyl]-3-fluorophenyl]-6-[(E)-pent-3-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene.

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

The canonical SMILES for 2-[4-[4-(difluoromethoxy)phenyl]-3-fluorophenyl]-6-[(E)-pent-3-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene is C/C=C/CCC1CCC2CC(c3ccc(-c4ccc(OC(F)F)cc4)c(F)c3)CCC2C1.

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

The InChIKey is XSKPHHNCHIQNKR-NSCUHMNNSA-N. The full InChI is InChI=1S/C28H33F3O/c1-2-3-4-5-19-6-7-22-17-23(9-8-21(22)16-19)24-12-15-26(27(29)18-24)20-10-13-25(14-11-20)32-28(30)31/h2-3,10-15,18-19,21-23,28H,4-9,16-17H2,1H3/b3-2+.

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

2-[4-[4-(difluoromethoxy)phenyl]-3-fluorophenyl]-6-[(E)-pent-3-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene has a molecular weight of 442.57 g/mol, XLogP of 8.75, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[4-(difluoromethoxy)phenyl]-3-fluorophenyl]-6-[(E)-pent-3-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene is sourced from PubChem (CID 139868687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).