2-but-3-enyl-6-[3-fluoro-4-[2-[4-(trifluoromethoxy)phenyl]ethynyl]phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene

C29H30F4O — CID 139870181

About 2-but-3-enyl-6-[3-fluoro-4-[2-[4-(trifluoromethoxy)phenyl]ethynyl]phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene

2-but-3-enyl-6-[3-fluoro-4-[2-[4-(trifluoromethoxy)phenyl]ethynyl]phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene (PubChem CID 139870181) has the molecular formula C29H30F4O and a molecular weight of 470.55 g/mol. Its IUPAC name is 2-but-3-enyl-6-[3-fluoro-4-[2-[4-(trifluoromethoxy)phenyl]ethynyl]phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene.

Molecular Properties

• Compound Name: 2-but-3-enyl-6-[3-fluoro-4-[2-[4-(trifluoromethoxy)phenyl]ethynyl]phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
• PubChem CID: 139870181
• Molecular Formula: C29H30F4O
• Molecular Weight: 470.55 g/mol
• Exact Mass: 470.22
• IUPAC Name: 2-but-3-enyl-6-[3-fluoro-4-[2-[4-(trifluoromethoxy)phenyl]ethynyl]phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
• SMILES: C=CCCC1CCC2CC(c3ccc(C#Cc4ccc(OC(F)(F)F)cc4)c(F)c3)CCC2C1
• InChI: InChI=1S/C29H30F4O/c1-2-3-4-21-6-10-24-18-25(14-13-23(24)17-21)26-12-11-22(28(30)19-26)9-5-20-7-15-27(16-8-20)34-29(31,32)33/h2,7-8,11-12,15-16,19,21,23-25H,1,3-4,6,10,13-14,17-18H2
• InChIKey: JPMOSLUAXVQAKN-UHFFFAOYSA-N
• XLogP: 8.39
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	470.55
LogP ≤ 5	8.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-but-3-enyl-6-[3-fluoro-4-[2-[4-(trifluoromethoxy)phenyl]ethynyl]phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene (CID 139870181) is 2-but-3-enyl-6-[3-fluoro-4-[2-[4-(trifluoromethoxy)phenyl]ethynyl]phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene.

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

The canonical SMILES for 2-but-3-enyl-6-[3-fluoro-4-[2-[4-(trifluoromethoxy)phenyl]ethynyl]phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene is C=CCCC1CCC2CC(c3ccc(C#Cc4ccc(OC(F)(F)F)cc4)c(F)c3)CCC2C1.

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

The InChIKey is JPMOSLUAXVQAKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30F4O/c1-2-3-4-21-6-10-24-18-25(14-13-23(24)17-21)26-12-11-22(28(30)19-26)9-5-20-7-15-27(16-8-20)34-29(31,32)33/h2,7-8,11-12,15-16,19,21,23-25H,1,3-4,6,10,13-14,17-18H2.

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

2-but-3-enyl-6-[3-fluoro-4-[2-[4-(trifluoromethoxy)phenyl]ethynyl]phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene has a molecular weight of 470.55 g/mol, XLogP of 8.39, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 2-but-3-enyl-6-[3-fluoro-4-[2-[4-(trifluoromethoxy)phenyl]ethynyl]phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene is sourced from PubChem (CID 139870181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).