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

C33H39F — CID 139866766

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

2-[4-[2-(4-but-3-enylphenyl)ethynyl]-2-fluorophenyl]-6-[(E)-pent-3-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene (PubChem CID 139866766) has the molecular formula C33H39F and a molecular weight of 454.67 g/mol. Its IUPAC name is 2-[4-[2-(4-but-3-enylphenyl)ethynyl]-2-fluorophenyl]-6-[(E)-pent-3-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene.

Molecular Properties

• Compound Name: 2-[4-[2-(4-but-3-enylphenyl)ethynyl]-2-fluorophenyl]-6-[(E)-pent-3-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
• PubChem CID: 139866766
• Molecular Formula: C33H39F
• Molecular Weight: 454.67 g/mol
• Exact Mass: 454.30
• IUPAC Name: 2-[4-[2-(4-but-3-enylphenyl)ethynyl]-2-fluorophenyl]-6-[(E)-pent-3-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
• SMILES: C=CCCc1ccc(C#Cc2ccc(C3CCC4CC(CC/C=C/C)CCC4C3)c(F)c2)cc1
• InChI: InChI=1S/C33H39F/c1-3-5-7-9-27-16-18-30-24-31(20-19-29(30)22-27)32-21-17-28(23-33(32)34)15-14-26-12-10-25(11-13-26)8-6-4-2/h3-5,10-13,17,21,23,27,29-31H,2,6-9,16,18-20,22,24H2,1H3/b5-3+
• InChIKey: WCEWQFYXHOMIDA-HWKANZROSA-N
• XLogP: 9.00
• TPSA: 0.00 Ų
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	454.67
LogP ≤ 5	9.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

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-enylphenyl)ethynyl]-2-fluorophenyl]-6-[(E)-pent-3-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?

The IUPAC name of 2-[4-[2-(4-but-3-enylphenyl)ethynyl]-2-fluorophenyl]-6-[(E)-pent-3-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene (CID 139866766) is 2-[4-[2-(4-but-3-enylphenyl)ethynyl]-2-fluorophenyl]-6-[(E)-pent-3-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene.

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

The canonical SMILES for 2-[4-[2-(4-but-3-enylphenyl)ethynyl]-2-fluorophenyl]-6-[(E)-pent-3-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene is C=CCCc1ccc(C#Cc2ccc(C3CCC4CC(CC/C=C/C)CCC4C3)c(F)c2)cc1.

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

The InChIKey is WCEWQFYXHOMIDA-HWKANZROSA-N. The full InChI is InChI=1S/C33H39F/c1-3-5-7-9-27-16-18-30-24-31(20-19-29(30)22-27)32-21-17-28(23-33(32)34)15-14-26-12-10-25(11-13-26)8-6-4-2/h3-5,10-13,17,21,23,27,29-31H,2,6-9,16,18-20,22,24H2,1H3/b5-3+.

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

2-[4-[2-(4-but-3-enylphenyl)ethynyl]-2-fluorophenyl]-6-[(E)-pent-3-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene has a molecular weight of 454.67 g/mol, XLogP of 9.00, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-(4-but-3-enylphenyl)ethynyl]-2-fluorophenyl]-6-[(E)-pent-3-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene is sourced from PubChem (CID 139866766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).