7,8-difluoro-6-[6-[(E)-pent-3-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-2-propyl-1,2,3,4-tetrahydronaphthalene

C28H40F2 — CID 139865867

About 7,8-difluoro-6-[6-[(E)-pent-3-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-2-propyl-1,2,3,4-tetrahydronaphthalene

7,8-difluoro-6-[6-[(E)-pent-3-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-2-propyl-1,2,3,4-tetrahydronaphthalene (PubChem CID 139865867) has the molecular formula C28H40F2 and a molecular weight of 414.62 g/mol. Its IUPAC name is 7,8-difluoro-6-[6-[(E)-pent-3-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-2-propyl-1,2,3,4-tetrahydronaphthalene.

Molecular Properties

• Compound Name: 7,8-difluoro-6-[6-[(E)-pent-3-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-2-propyl-1,2,3,4-tetrahydronaphthalene
• PubChem CID: 139865867
• Molecular Formula: C28H40F2
• Molecular Weight: 414.62 g/mol
• Exact Mass: 414.31
• IUPAC Name: 7,8-difluoro-6-[6-[(E)-pent-3-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-2-propyl-1,2,3,4-tetrahydronaphthalene
• SMILES: C/C=C/CCC1CCC2CC(c3cc4c(c(F)c3F)CC(CCC)CC4)CCC2C1
• InChI: InChI=1S/C28H40F2/c1-3-5-6-8-20-9-11-22-17-23(14-13-21(22)15-20)26-18-24-12-10-19(7-4-2)16-25(24)27(29)28(26)30/h3,5,18-23H,4,6-17H2,1-2H3/b5-3+
• InChIKey: CNZNGYBLQYFQFR-HWKANZROSA-N
• XLogP: 8.53
• TPSA: 0.00 Ų
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	414.62
LogP ≤ 5	8.53
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7,8-difluoro-6-[6-[(E)-pent-3-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-2-propyl-1,2,3,4-tetrahydronaphthalene?

The IUPAC name of 7,8-difluoro-6-[6-[(E)-pent-3-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-2-propyl-1,2,3,4-tetrahydronaphthalene (CID 139865867) is 7,8-difluoro-6-[6-[(E)-pent-3-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-2-propyl-1,2,3,4-tetrahydronaphthalene.

What is the SMILES notation for 7,8-difluoro-6-[6-[(E)-pent-3-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-2-propyl-1,2,3,4-tetrahydronaphthalene?

The canonical SMILES for 7,8-difluoro-6-[6-[(E)-pent-3-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-2-propyl-1,2,3,4-tetrahydronaphthalene is C/C=C/CCC1CCC2CC(c3cc4c(c(F)c3F)CC(CCC)CC4)CCC2C1.

What is the InChIKey of 7,8-difluoro-6-[6-[(E)-pent-3-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-2-propyl-1,2,3,4-tetrahydronaphthalene?

The InChIKey is CNZNGYBLQYFQFR-HWKANZROSA-N. The full InChI is InChI=1S/C28H40F2/c1-3-5-6-8-20-9-11-22-17-23(14-13-21(22)15-20)26-18-24-12-10-19(7-4-2)16-25(24)27(29)28(26)30/h3,5,18-23H,4,6-17H2,1-2H3/b5-3+.

What are the key properties of 7,8-difluoro-6-[6-[(E)-pent-3-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-2-propyl-1,2,3,4-tetrahydronaphthalene?

7,8-difluoro-6-[6-[(E)-pent-3-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-2-propyl-1,2,3,4-tetrahydronaphthalene has a molecular weight of 414.62 g/mol, XLogP of 8.53, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 7,8-difluoro-6-[6-[(E)-pent-3-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-2-propyl-1,2,3,4-tetrahydronaphthalene is sourced from PubChem (CID 139865867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).