2-[3-fluoro-4-(4-methoxyphenyl)phenyl]-6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene

C29H39FO — CID 22384470

About 2-[3-fluoro-4-(4-methoxyphenyl)phenyl]-6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene

2-[3-fluoro-4-(4-methoxyphenyl)phenyl]-6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene (PubChem CID 22384470) has the molecular formula C29H39FO and a molecular weight of 422.63 g/mol. Its IUPAC name is 2-[3-fluoro-4-(4-methoxyphenyl)phenyl]-6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene.

Molecular Properties

• Compound Name: 2-[3-fluoro-4-(4-methoxyphenyl)phenyl]-6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
• PubChem CID: 22384470
• Molecular Formula: C29H39FO
• Molecular Weight: 422.63 g/mol
• Exact Mass: 422.30
• IUPAC Name: 2-[3-fluoro-4-(4-methoxyphenyl)phenyl]-6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
• SMILES: CCCCCCC1CCC2CC(c3ccc(-c4ccc(OC)cc4)c(F)c3)CCC2C1
• InChI: InChI=1S/C29H39FO/c1-3-4-5-6-7-21-8-9-24-19-25(11-10-23(24)18-21)26-14-17-28(29(30)20-26)22-12-15-27(31-2)16-13-22/h12-17,20-21,23-25H,3-11,18-19H2,1-2H3
• InChIKey: KWALDLZCAOOTBS-UHFFFAOYSA-N
• XLogP: 8.77
• 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	422.63
LogP ≤ 5	8.77
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 2-[3-fluoro-4-(4-methoxyphenyl)phenyl]-6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?

The IUPAC name of 2-[3-fluoro-4-(4-methoxyphenyl)phenyl]-6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene (CID 22384470) is 2-[3-fluoro-4-(4-methoxyphenyl)phenyl]-6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene.

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

The canonical SMILES for 2-[3-fluoro-4-(4-methoxyphenyl)phenyl]-6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene is CCCCCCC1CCC2CC(c3ccc(-c4ccc(OC)cc4)c(F)c3)CCC2C1.

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

The InChIKey is KWALDLZCAOOTBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39FO/c1-3-4-5-6-7-21-8-9-24-19-25(11-10-23(24)18-21)26-14-17-28(29(30)20-26)22-12-15-27(31-2)16-13-22/h12-17,20-21,23-25H,3-11,18-19H2,1-2H3.

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

2-[3-fluoro-4-(4-methoxyphenyl)phenyl]-6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene has a molecular weight of 422.63 g/mol, XLogP of 8.77, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-fluoro-4-(4-methoxyphenyl)phenyl]-6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene is sourced from PubChem (CID 22384470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).