6-[2-[4-[2-(4-butoxy-2,6-difluorophenyl)ethyl]phenyl]ethynyl]-1,2,3-trifluoronaphthalene

C30H23F5O — CID 139858792

About 6-[2-[4-[2-(4-butoxy-2,6-difluorophenyl)ethyl]phenyl]ethynyl]-1,2,3-trifluoronaphthalene

6-[2-[4-[2-(4-butoxy-2,6-difluorophenyl)ethyl]phenyl]ethynyl]-1,2,3-trifluoronaphthalene (PubChem CID 139858792) has the molecular formula C30H23F5O and a molecular weight of 494.50 g/mol. Its IUPAC name is 6-[2-[4-[2-(4-butoxy-2,6-difluorophenyl)ethyl]phenyl]ethynyl]-1,2,3-trifluoronaphthalene.

Molecular Properties

• Compound Name: 6-[2-[4-[2-(4-butoxy-2,6-difluorophenyl)ethyl]phenyl]ethynyl]-1,2,3-trifluoronaphthalene
• PubChem CID: 139858792
• Molecular Formula: C30H23F5O
• Molecular Weight: 494.50 g/mol
• Exact Mass: 494.17
• IUPAC Name: 6-[2-[4-[2-(4-butoxy-2,6-difluorophenyl)ethyl]phenyl]ethynyl]-1,2,3-trifluoronaphthalene
• SMILES: CCCCOc1cc(F)c(CCc2ccc(C#Cc3ccc4c(F)c(F)c(F)cc4c3)cc2)c(F)c1
• InChI: InChI=1S/C30H23F5O/c1-2-3-14-36-23-17-26(31)25(27(32)18-23)13-10-20-6-4-19(5-7-20)8-9-21-11-12-24-22(15-21)16-28(33)30(35)29(24)34/h4-7,11-12,15-18H,2-3,10,13-14H2,1H3
• InChIKey: VUAKTKYHNVHVPS-UHFFFAOYSA-N
• XLogP: 7.90
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	494.50
LogP ≤ 5	7.90
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': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[2-[4-[2-(4-butoxy-2,6-difluorophenyl)ethyl]phenyl]ethynyl]-1,2,3-trifluoronaphthalene?

The IUPAC name of 6-[2-[4-[2-(4-butoxy-2,6-difluorophenyl)ethyl]phenyl]ethynyl]-1,2,3-trifluoronaphthalene (CID 139858792) is 6-[2-[4-[2-(4-butoxy-2,6-difluorophenyl)ethyl]phenyl]ethynyl]-1,2,3-trifluoronaphthalene.

What is the SMILES notation for 6-[2-[4-[2-(4-butoxy-2,6-difluorophenyl)ethyl]phenyl]ethynyl]-1,2,3-trifluoronaphthalene?

The canonical SMILES for 6-[2-[4-[2-(4-butoxy-2,6-difluorophenyl)ethyl]phenyl]ethynyl]-1,2,3-trifluoronaphthalene is CCCCOc1cc(F)c(CCc2ccc(C#Cc3ccc4c(F)c(F)c(F)cc4c3)cc2)c(F)c1.

What is the InChIKey of 6-[2-[4-[2-(4-butoxy-2,6-difluorophenyl)ethyl]phenyl]ethynyl]-1,2,3-trifluoronaphthalene?

The InChIKey is VUAKTKYHNVHVPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H23F5O/c1-2-3-14-36-23-17-26(31)25(27(32)18-23)13-10-20-6-4-19(5-7-20)8-9-21-11-12-24-22(15-21)16-28(33)30(35)29(24)34/h4-7,11-12,15-18H,2-3,10,13-14H2,1H3.

What are the key properties of 6-[2-[4-[2-(4-butoxy-2,6-difluorophenyl)ethyl]phenyl]ethynyl]-1,2,3-trifluoronaphthalene?

6-[2-[4-[2-(4-butoxy-2,6-difluorophenyl)ethyl]phenyl]ethynyl]-1,2,3-trifluoronaphthalene has a molecular weight of 494.50 g/mol, XLogP of 7.90, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-[4-[2-(4-butoxy-2,6-difluorophenyl)ethyl]phenyl]ethynyl]-1,2,3-trifluoronaphthalene is sourced from PubChem (CID 139858792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).