1,8-difluoro-2-(6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-6-prop-2-enoxynaphthalene

C28H36F2O — CID 22383941

About 1,8-difluoro-2-(6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-6-prop-2-enoxynaphthalene

1,8-difluoro-2-(6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-6-prop-2-enoxynaphthalene (PubChem CID 22383941) has the molecular formula C28H36F2O and a molecular weight of 426.59 g/mol. Its IUPAC name is 1,8-difluoro-2-(6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-6-prop-2-enoxynaphthalene.

Molecular Properties

• Compound Name: 1,8-difluoro-2-(6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-6-prop-2-enoxynaphthalene
• PubChem CID: 22383941
• Molecular Formula: C28H36F2O
• Molecular Weight: 426.59 g/mol
• Exact Mass: 426.27
• IUPAC Name: 1,8-difluoro-2-(6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-6-prop-2-enoxynaphthalene
• SMILES: C=CCOc1cc(F)c2c(F)c(C3CCC4CC(CCCCC)CCC4C3)ccc2c1
• InChI: InChI=1S/C28H36F2O/c1-3-5-6-7-19-8-9-21-16-22(11-10-20(21)15-19)25-13-12-23-17-24(31-14-4-2)18-26(29)27(23)28(25)30/h4,12-13,17-22H,2-3,5-11,14-16H2,1H3
• InChIKey: FZKAQKOTENGTOJ-UHFFFAOYSA-N
• XLogP: 8.56
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	426.59
LogP ≤ 5	8.56
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1,8-difluoro-2-(6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-6-prop-2-enoxynaphthalene?

The IUPAC name of 1,8-difluoro-2-(6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-6-prop-2-enoxynaphthalene (CID 22383941) is 1,8-difluoro-2-(6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-6-prop-2-enoxynaphthalene.

What is the SMILES notation for 1,8-difluoro-2-(6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-6-prop-2-enoxynaphthalene?

The canonical SMILES for 1,8-difluoro-2-(6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-6-prop-2-enoxynaphthalene is C=CCOc1cc(F)c2c(F)c(C3CCC4CC(CCCCC)CCC4C3)ccc2c1.

What is the InChIKey of 1,8-difluoro-2-(6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-6-prop-2-enoxynaphthalene?

The InChIKey is FZKAQKOTENGTOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36F2O/c1-3-5-6-7-19-8-9-21-16-22(11-10-20(21)15-19)25-13-12-23-17-24(31-14-4-2)18-26(29)27(23)28(25)30/h4,12-13,17-22H,2-3,5-11,14-16H2,1H3.

What are the key properties of 1,8-difluoro-2-(6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-6-prop-2-enoxynaphthalene?

1,8-difluoro-2-(6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-6-prop-2-enoxynaphthalene has a molecular weight of 426.59 g/mol, XLogP of 8.56, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 1,8-difluoro-2-(6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-6-prop-2-enoxynaphthalene is sourced from PubChem (CID 22383941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).