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

C29H33F3 — CID 22385306

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

2-pentyl-6-[4-[2-(3,4,5-trifluorophenyl)ethynyl]phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene (PubChem CID 22385306) has the molecular formula C29H33F3 and a molecular weight of 438.58 g/mol. Its IUPAC name is 2-pentyl-6-[4-[2-(3,4,5-trifluorophenyl)ethynyl]phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene.

Molecular Properties

• Compound Name: 2-pentyl-6-[4-[2-(3,4,5-trifluorophenyl)ethynyl]phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
• PubChem CID: 22385306
• Molecular Formula: C29H33F3
• Molecular Weight: 438.58 g/mol
• Exact Mass: 438.25
• IUPAC Name: 2-pentyl-6-[4-[2-(3,4,5-trifluorophenyl)ethynyl]phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
• SMILES: CCCCCC1CCC2CC(c3ccc(C#Cc4cc(F)c(F)c(F)c4)cc3)CCC2C1
• InChI: InChI=1S/C29H33F3/c1-2-3-4-5-21-10-13-26-19-25(15-14-24(26)16-21)23-11-8-20(9-12-23)6-7-22-17-27(30)29(32)28(31)18-22/h8-9,11-12,17-18,21,24-26H,2-5,10,13-16,19H2,1H3
• InChIKey: OAWVLBSEXCZMKR-UHFFFAOYSA-N
• XLogP: 8.38
• TPSA: 0.00 Ų
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	438.58
LogP ≤ 5	8.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-pentyl-6-[4-[2-(3,4,5-trifluorophenyl)ethynyl]phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?

The IUPAC name of 2-pentyl-6-[4-[2-(3,4,5-trifluorophenyl)ethynyl]phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene (CID 22385306) is 2-pentyl-6-[4-[2-(3,4,5-trifluorophenyl)ethynyl]phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene.

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

The canonical SMILES for 2-pentyl-6-[4-[2-(3,4,5-trifluorophenyl)ethynyl]phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene is CCCCCC1CCC2CC(c3ccc(C#Cc4cc(F)c(F)c(F)c4)cc3)CCC2C1.

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

The InChIKey is OAWVLBSEXCZMKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33F3/c1-2-3-4-5-21-10-13-26-19-25(15-14-24(26)16-21)23-11-8-20(9-12-23)6-7-22-17-27(30)29(32)28(31)18-22/h8-9,11-12,17-18,21,24-26H,2-5,10,13-16,19H2,1H3.

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

2-pentyl-6-[4-[2-(3,4,5-trifluorophenyl)ethynyl]phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene has a molecular weight of 438.58 g/mol, XLogP of 8.38, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 2-pentyl-6-[4-[2-(3,4,5-trifluorophenyl)ethynyl]phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene is sourced from PubChem (CID 22385306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).