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

C33H37F3 — CID 139867894

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

2-[4-[2-(4-but-3-enyl-2-fluorophenyl)ethynyl]-2,3-difluorophenyl]-6-[(E)-pent-3-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene (PubChem CID 139867894) has the molecular formula C33H37F3 and a molecular weight of 490.65 g/mol. Its IUPAC name is 2-[4-[2-(4-but-3-enyl-2-fluorophenyl)ethynyl]-2,3-difluorophenyl]-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-enyl-2-fluorophenyl)ethynyl]-2,3-difluorophenyl]-6-[(E)-pent-3-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
• PubChem CID: 139867894
• Molecular Formula: C33H37F3
• Molecular Weight: 490.65 g/mol
• Exact Mass: 490.28
• IUPAC Name: 2-[4-[2-(4-but-3-enyl-2-fluorophenyl)ethynyl]-2,3-difluorophenyl]-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)c2F)c(F)c1
• InChI: InChI=1S/C33H37F3/c1-3-5-7-9-23-11-13-28-22-29(17-16-27(28)20-23)30-19-18-26(32(35)33(30)36)15-14-25-12-10-24(8-6-4-2)21-31(25)34/h3-5,10,12,18-19,21,23,27-29H,2,6-9,11,13,16-17,20,22H2,1H3/b5-3+
• InChIKey: YQGAJNDZEBJLDS-HWKANZROSA-N
• XLogP: 9.28
• TPSA: 0.00 Ų
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	490.65
LogP ≤ 5	9.28
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]-2,3-difluorophenyl]-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-enyl-2-fluorophenyl)ethynyl]-2,3-difluorophenyl]-6-[(E)-pent-3-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene (CID 139867894) is 2-[4-[2-(4-but-3-enyl-2-fluorophenyl)ethynyl]-2,3-difluorophenyl]-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-enyl-2-fluorophenyl)ethynyl]-2,3-difluorophenyl]-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-enyl-2-fluorophenyl)ethynyl]-2,3-difluorophenyl]-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)c2F)c(F)c1.

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

The InChIKey is YQGAJNDZEBJLDS-HWKANZROSA-N. The full InChI is InChI=1S/C33H37F3/c1-3-5-7-9-23-11-13-28-22-29(17-16-27(28)20-23)30-19-18-26(32(35)33(30)36)15-14-25-12-10-24(8-6-4-2)21-31(25)34/h3-5,10,12,18-19,21,23,27-29H,2,6-9,11,13,16-17,20,22H2,1H3/b5-3+.

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

2-[4-[2-(4-but-3-enyl-2-fluorophenyl)ethynyl]-2,3-difluorophenyl]-6-[(E)-pent-3-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene has a molecular weight of 490.65 g/mol, XLogP of 9.28, 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-enyl-2-fluorophenyl)ethynyl]-2,3-difluorophenyl]-6-[(E)-pent-3-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene is sourced from PubChem (CID 139867894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).