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

C34H41FO — CID 22383604

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

2-[4-(3-fluoro-4-phenylmethoxyphenyl)phenyl]-6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene (PubChem CID 22383604) has the molecular formula C34H41FO and a molecular weight of 484.70 g/mol. Its IUPAC name is 2-[4-(3-fluoro-4-phenylmethoxyphenyl)phenyl]-6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene.

Molecular Properties

• Compound Name: 2-[4-(3-fluoro-4-phenylmethoxyphenyl)phenyl]-6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
• PubChem CID: 22383604
• Molecular Formula: C34H41FO
• Molecular Weight: 484.70 g/mol
• Exact Mass: 484.31
• IUPAC Name: 2-[4-(3-fluoro-4-phenylmethoxyphenyl)phenyl]-6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
• SMILES: CCCCCC1CCC2CC(c3ccc(-c4ccc(OCc5ccccc5)c(F)c4)cc3)CCC2C1
• InChI: InChI=1S/C34H41FO/c1-2-3-5-8-25-11-12-31-22-30(18-17-29(31)21-25)27-13-15-28(16-14-27)32-19-20-34(33(35)23-32)36-24-26-9-6-4-7-10-26/h4,6-7,9-10,13-16,19-20,23,25,29-31H,2-3,5,8,11-12,17-18,21-22,24H2,1H3
• InChIKey: XIDUJNCBAAGPQB-UHFFFAOYSA-N
• XLogP: 9.95
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	484.70
LogP ≤ 5	9.95
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-[4-(3-fluoro-4-phenylmethoxyphenyl)phenyl]-6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?

The IUPAC name of 2-[4-(3-fluoro-4-phenylmethoxyphenyl)phenyl]-6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene (CID 22383604) is 2-[4-(3-fluoro-4-phenylmethoxyphenyl)phenyl]-6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene.

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

The canonical SMILES for 2-[4-(3-fluoro-4-phenylmethoxyphenyl)phenyl]-6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene is CCCCCC1CCC2CC(c3ccc(-c4ccc(OCc5ccccc5)c(F)c4)cc3)CCC2C1.

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

The InChIKey is XIDUJNCBAAGPQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H41FO/c1-2-3-5-8-25-11-12-31-22-30(18-17-29(31)21-25)27-13-15-28(16-14-27)32-19-20-34(33(35)23-32)36-24-26-9-6-4-7-10-26/h4,6-7,9-10,13-16,19-20,23,25,29-31H,2-3,5,8,11-12,17-18,21-22,24H2,1H3.

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

2-[4-(3-fluoro-4-phenylmethoxyphenyl)phenyl]-6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene has a molecular weight of 484.70 g/mol, XLogP of 9.95, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(3-fluoro-4-phenylmethoxyphenyl)phenyl]-6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene is sourced from PubChem (CID 22383604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).