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

C26H34F2O — CID 22383601

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

1,3-difluoro-2-methoxy-6-(6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)naphthalene (PubChem CID 22383601) has the molecular formula C26H34F2O and a molecular weight of 400.55 g/mol. Its IUPAC name is 1,3-difluoro-2-methoxy-6-(6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)naphthalene.

Molecular Properties

• Compound Name: 1,3-difluoro-2-methoxy-6-(6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)naphthalene
• PubChem CID: 22383601
• Molecular Formula: C26H34F2O
• Molecular Weight: 400.55 g/mol
• Exact Mass: 400.26
• IUPAC Name: 1,3-difluoro-2-methoxy-6-(6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)naphthalene
• SMILES: CCCCCC1CCC2CC(c3ccc4c(F)c(OC)c(F)cc4c3)CCC2C1
• InChI: InChI=1S/C26H34F2O/c1-3-4-5-6-17-7-8-19-14-20(10-9-18(19)13-17)21-11-12-23-22(15-21)16-24(27)26(29-2)25(23)28/h11-12,15-20H,3-10,13-14H2,1-2H3
• InChIKey: PTTNYWKHAPZKLK-UHFFFAOYSA-N
• XLogP: 8.01
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	400.55
LogP ≤ 5	8.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 1,3-difluoro-2-methoxy-6-(6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)naphthalene (CID 22383601) is 1,3-difluoro-2-methoxy-6-(6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)naphthalene.

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

The canonical SMILES for 1,3-difluoro-2-methoxy-6-(6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)naphthalene is CCCCCC1CCC2CC(c3ccc4c(F)c(OC)c(F)cc4c3)CCC2C1.

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

The InChIKey is PTTNYWKHAPZKLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34F2O/c1-3-4-5-6-17-7-8-19-14-20(10-9-18(19)13-17)21-11-12-23-22(15-21)16-24(27)26(29-2)25(23)28/h11-12,15-20H,3-10,13-14H2,1-2H3.

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

1,3-difluoro-2-methoxy-6-(6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)naphthalene has a molecular weight of 400.55 g/mol, XLogP of 8.01, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 1,3-difluoro-2-methoxy-6-(6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)naphthalene is sourced from PubChem (CID 22383601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).