2-butoxy-5-[2-[2,6-difluoro-4-[2-(4-propylphenyl)ethynyl]phenyl]ethynyl]-1,3-difluorobenzene

C29H24F4O — CID 139757238

About 2-butoxy-5-[2-[2,6-difluoro-4-[2-(4-propylphenyl)ethynyl]phenyl]ethynyl]-1,3-difluorobenzene

2-butoxy-5-[2-[2,6-difluoro-4-[2-(4-propylphenyl)ethynyl]phenyl]ethynyl]-1,3-difluorobenzene (PubChem CID 139757238) has the molecular formula C29H24F4O and a molecular weight of 464.50 g/mol. Its IUPAC name is 2-butoxy-5-[2-[2,6-difluoro-4-[2-(4-propylphenyl)ethynyl]phenyl]ethynyl]-1,3-difluorobenzene.

Molecular Properties

• Compound Name: 2-butoxy-5-[2-[2,6-difluoro-4-[2-(4-propylphenyl)ethynyl]phenyl]ethynyl]-1,3-difluorobenzene
• PubChem CID: 139757238
• Molecular Formula: C29H24F4O
• Molecular Weight: 464.50 g/mol
• Exact Mass: 464.18
• IUPAC Name: 2-butoxy-5-[2-[2,6-difluoro-4-[2-(4-propylphenyl)ethynyl]phenyl]ethynyl]-1,3-difluorobenzene
• SMILES: CCCCOc1c(F)cc(C#Cc2c(F)cc(C#Cc3ccc(CCC)cc3)cc2F)cc1F
• InChI: InChI=1S/C29H24F4O/c1-3-5-15-34-29-27(32)18-23(19-28(29)33)13-14-24-25(30)16-22(17-26(24)31)12-11-21-9-7-20(6-4-2)8-10-21/h7-10,16-19H,3-6,15H2,1-2H3
• InChIKey: XVXKTEZPACCQGM-UHFFFAOYSA-N
• XLogP: 7.17
• 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	464.50
LogP ≤ 5	7.17
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-butoxy-5-[2-[2,6-difluoro-4-[2-(4-propylphenyl)ethynyl]phenyl]ethynyl]-1,3-difluorobenzene?

The IUPAC name of 2-butoxy-5-[2-[2,6-difluoro-4-[2-(4-propylphenyl)ethynyl]phenyl]ethynyl]-1,3-difluorobenzene (CID 139757238) is 2-butoxy-5-[2-[2,6-difluoro-4-[2-(4-propylphenyl)ethynyl]phenyl]ethynyl]-1,3-difluorobenzene.

What is the SMILES notation for 2-butoxy-5-[2-[2,6-difluoro-4-[2-(4-propylphenyl)ethynyl]phenyl]ethynyl]-1,3-difluorobenzene?

The canonical SMILES for 2-butoxy-5-[2-[2,6-difluoro-4-[2-(4-propylphenyl)ethynyl]phenyl]ethynyl]-1,3-difluorobenzene is CCCCOc1c(F)cc(C#Cc2c(F)cc(C#Cc3ccc(CCC)cc3)cc2F)cc1F.

What is the InChIKey of 2-butoxy-5-[2-[2,6-difluoro-4-[2-(4-propylphenyl)ethynyl]phenyl]ethynyl]-1,3-difluorobenzene?

The InChIKey is XVXKTEZPACCQGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24F4O/c1-3-5-15-34-29-27(32)18-23(19-28(29)33)13-14-24-25(30)16-22(17-26(24)31)12-11-21-9-7-20(6-4-2)8-10-21/h7-10,16-19H,3-6,15H2,1-2H3.

What are the key properties of 2-butoxy-5-[2-[2,6-difluoro-4-[2-(4-propylphenyl)ethynyl]phenyl]ethynyl]-1,3-difluorobenzene?

2-butoxy-5-[2-[2,6-difluoro-4-[2-(4-propylphenyl)ethynyl]phenyl]ethynyl]-1,3-difluorobenzene has a molecular weight of 464.50 g/mol, XLogP of 7.17, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 2-butoxy-5-[2-[2,6-difluoro-4-[2-(4-propylphenyl)ethynyl]phenyl]ethynyl]-1,3-difluorobenzene is sourced from PubChem (CID 139757238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).