2-[4-[2-(4-but-3-enyl-3,5-difluorophenyl)ethynyl]-3-fluorophenyl]-6-ethoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene

C30H33F3O — CID 139868552

About 2-[4-[2-(4-but-3-enyl-3,5-difluorophenyl)ethynyl]-3-fluorophenyl]-6-ethoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene

2-[4-[2-(4-but-3-enyl-3,5-difluorophenyl)ethynyl]-3-fluorophenyl]-6-ethoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene (PubChem CID 139868552) has the molecular formula C30H33F3O and a molecular weight of 466.59 g/mol. Its IUPAC name is 2-[4-[2-(4-but-3-enyl-3,5-difluorophenyl)ethynyl]-3-fluorophenyl]-6-ethoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene.

Molecular Properties

• Compound Name: 2-[4-[2-(4-but-3-enyl-3,5-difluorophenyl)ethynyl]-3-fluorophenyl]-6-ethoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
• PubChem CID: 139868552
• Molecular Formula: C30H33F3O
• Molecular Weight: 466.59 g/mol
• Exact Mass: 466.25
• IUPAC Name: 2-[4-[2-(4-but-3-enyl-3,5-difluorophenyl)ethynyl]-3-fluorophenyl]-6-ethoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
• SMILES: C=CCCc1c(F)cc(C#Cc2ccc(C3CCC4CC(OCC)CCC4C3)cc2F)cc1F
• InChI: InChI=1S/C30H33F3O/c1-3-5-6-27-29(32)15-20(16-30(27)33)7-8-21-9-10-25(19-28(21)31)22-11-12-24-18-26(34-4-2)14-13-23(24)17-22/h3,9-10,15-16,19,22-24,26H,1,4-6,11-14,17-18H2,2H3
• InChIKey: RDFIYZFOGQUWAD-UHFFFAOYSA-N
• XLogP: 7.71
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	466.59
LogP ≤ 5	7.71
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-[4-[2-(4-but-3-enyl-3,5-difluorophenyl)ethynyl]-3-fluorophenyl]-6-ethoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?

The IUPAC name of 2-[4-[2-(4-but-3-enyl-3,5-difluorophenyl)ethynyl]-3-fluorophenyl]-6-ethoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene (CID 139868552) is 2-[4-[2-(4-but-3-enyl-3,5-difluorophenyl)ethynyl]-3-fluorophenyl]-6-ethoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene.

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

The canonical SMILES for 2-[4-[2-(4-but-3-enyl-3,5-difluorophenyl)ethynyl]-3-fluorophenyl]-6-ethoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene is C=CCCc1c(F)cc(C#Cc2ccc(C3CCC4CC(OCC)CCC4C3)cc2F)cc1F.

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

The InChIKey is RDFIYZFOGQUWAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33F3O/c1-3-5-6-27-29(32)15-20(16-30(27)33)7-8-21-9-10-25(19-28(21)31)22-11-12-24-18-26(34-4-2)14-13-23(24)17-22/h3,9-10,15-16,19,22-24,26H,1,4-6,11-14,17-18H2,2H3.

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

2-[4-[2-(4-but-3-enyl-3,5-difluorophenyl)ethynyl]-3-fluorophenyl]-6-ethoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene has a molecular weight of 466.59 g/mol, XLogP of 7.71, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-(4-but-3-enyl-3,5-difluorophenyl)ethynyl]-3-fluorophenyl]-6-ethoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene is sourced from PubChem (CID 139868552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).