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

C30H32F2 — CID 139867505

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

2-[4-[2-(4-but-3-enyl-2-fluorophenyl)ethynyl]-3-fluorophenyl]-6-ethenyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene (PubChem CID 139867505) has the molecular formula C30H32F2 and a molecular weight of 430.58 g/mol. Its IUPAC name is 2-[4-[2-(4-but-3-enyl-2-fluorophenyl)ethynyl]-3-fluorophenyl]-6-ethenyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene.

Molecular Properties

• Compound Name: 2-[4-[2-(4-but-3-enyl-2-fluorophenyl)ethynyl]-3-fluorophenyl]-6-ethenyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
• PubChem CID: 139867505
• Molecular Formula: C30H32F2
• Molecular Weight: 430.58 g/mol
• Exact Mass: 430.25
• IUPAC Name: 2-[4-[2-(4-but-3-enyl-2-fluorophenyl)ethynyl]-3-fluorophenyl]-6-ethenyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
• SMILES: C=CCCc1ccc(C#Cc2ccc(C3CCC4CC(C=C)CCC4C3)cc2F)c(F)c1
• InChI: InChI=1S/C30H32F2/c1-3-5-6-22-8-9-23(29(31)18-22)11-12-24-13-14-28(20-30(24)32)27-16-15-25-17-21(4-2)7-10-26(25)19-27/h3-4,8-9,13-14,18,20-21,25-27H,1-2,5-7,10,15-17,19H2
• InChIKey: UWABJEGQFVPAQK-UHFFFAOYSA-N
• XLogP: 7.97
• TPSA: 0.00 Ų
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	430.58
LogP ≤ 5	7.97
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-enyl-2-fluorophenyl)ethynyl]-3-fluorophenyl]-6-ethenyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?

The IUPAC name of 2-[4-[2-(4-but-3-enyl-2-fluorophenyl)ethynyl]-3-fluorophenyl]-6-ethenyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene (CID 139867505) is 2-[4-[2-(4-but-3-enyl-2-fluorophenyl)ethynyl]-3-fluorophenyl]-6-ethenyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene.

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

The canonical SMILES for 2-[4-[2-(4-but-3-enyl-2-fluorophenyl)ethynyl]-3-fluorophenyl]-6-ethenyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene is C=CCCc1ccc(C#Cc2ccc(C3CCC4CC(C=C)CCC4C3)cc2F)c(F)c1.

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

The InChIKey is UWABJEGQFVPAQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32F2/c1-3-5-6-22-8-9-23(29(31)18-22)11-12-24-13-14-28(20-30(24)32)27-16-15-25-17-21(4-2)7-10-26(25)19-27/h3-4,8-9,13-14,18,20-21,25-27H,1-2,5-7,10,15-17,19H2.

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

2-[4-[2-(4-but-3-enyl-2-fluorophenyl)ethynyl]-3-fluorophenyl]-6-ethenyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene has a molecular weight of 430.58 g/mol, XLogP of 7.97, 5 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-enyl-2-fluorophenyl)ethynyl]-3-fluorophenyl]-6-ethenyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene is sourced from PubChem (CID 139867505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).