6-[2-[4-[2-(2,6-difluoro-4-pentoxyphenyl)ethynyl]phenyl]ethynyl]-1,2,3-trifluoronaphthalene

C31H21F5O — CID 139858605

About 6-[2-[4-[2-(2,6-difluoro-4-pentoxyphenyl)ethynyl]phenyl]ethynyl]-1,2,3-trifluoronaphthalene

6-[2-[4-[2-(2,6-difluoro-4-pentoxyphenyl)ethynyl]phenyl]ethynyl]-1,2,3-trifluoronaphthalene (PubChem CID 139858605) has the molecular formula C31H21F5O and a molecular weight of 504.50 g/mol. Its IUPAC name is 6-[2-[4-[2-(2,6-difluoro-4-pentoxyphenyl)ethynyl]phenyl]ethynyl]-1,2,3-trifluoronaphthalene.

Molecular Properties

• Compound Name: 6-[2-[4-[2-(2,6-difluoro-4-pentoxyphenyl)ethynyl]phenyl]ethynyl]-1,2,3-trifluoronaphthalene
• PubChem CID: 139858605
• Molecular Formula: C31H21F5O
• Molecular Weight: 504.50 g/mol
• Exact Mass: 504.15
• IUPAC Name: 6-[2-[4-[2-(2,6-difluoro-4-pentoxyphenyl)ethynyl]phenyl]ethynyl]-1,2,3-trifluoronaphthalene
• SMILES: CCCCCOc1cc(F)c(C#Cc2ccc(C#Cc3ccc4c(F)c(F)c(F)cc4c3)cc2)c(F)c1
• InChI: InChI=1S/C31H21F5O/c1-2-3-4-15-37-24-18-27(32)26(28(33)19-24)14-11-21-7-5-20(6-8-21)9-10-22-12-13-25-23(16-22)17-29(34)31(36)30(25)35/h5-8,12-13,16-19H,2-4,15H2,1H3
• InChIKey: NVHQJMPHCZWWTM-UHFFFAOYSA-N
• XLogP: 7.90
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.50
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-(2,6-difluoro-4-pentoxyphenyl)ethynyl]phenyl]ethynyl]-1,2,3-trifluoronaphthalene?

The IUPAC name of 6-[2-[4-[2-(2,6-difluoro-4-pentoxyphenyl)ethynyl]phenyl]ethynyl]-1,2,3-trifluoronaphthalene (CID 139858605) is 6-[2-[4-[2-(2,6-difluoro-4-pentoxyphenyl)ethynyl]phenyl]ethynyl]-1,2,3-trifluoronaphthalene.

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

The canonical SMILES for 6-[2-[4-[2-(2,6-difluoro-4-pentoxyphenyl)ethynyl]phenyl]ethynyl]-1,2,3-trifluoronaphthalene is CCCCCOc1cc(F)c(C#Cc2ccc(C#Cc3ccc4c(F)c(F)c(F)cc4c3)cc2)c(F)c1.

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

The InChIKey is NVHQJMPHCZWWTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H21F5O/c1-2-3-4-15-37-24-18-27(32)26(28(33)19-24)14-11-21-7-5-20(6-8-21)9-10-22-12-13-25-23(16-22)17-29(34)31(36)30(25)35/h5-8,12-13,16-19H,2-4,15H2,1H3.

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

6-[2-[4-[2-(2,6-difluoro-4-pentoxyphenyl)ethynyl]phenyl]ethynyl]-1,2,3-trifluoronaphthalene has a molecular weight of 504.50 g/mol, XLogP of 7.90, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-[4-[2-(2,6-difluoro-4-pentoxyphenyl)ethynyl]phenyl]ethynyl]-1,2,3-trifluoronaphthalene is sourced from PubChem (CID 139858605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).