2-[2-[2,6-difluoro-4-[2-fluoro-4-(3-methoxypropyl)phenyl]phenyl]ethynyl]-6-fluoronaphthalene

C28H20F4O — CID 139857355

About 2-[2-[2,6-difluoro-4-[2-fluoro-4-(3-methoxypropyl)phenyl]phenyl]ethynyl]-6-fluoronaphthalene

2-[2-[2,6-difluoro-4-[2-fluoro-4-(3-methoxypropyl)phenyl]phenyl]ethynyl]-6-fluoronaphthalene (PubChem CID 139857355) has the molecular formula C28H20F4O and a molecular weight of 448.46 g/mol. Its IUPAC name is 2-[2-[2,6-difluoro-4-[2-fluoro-4-(3-methoxypropyl)phenyl]phenyl]ethynyl]-6-fluoronaphthalene.

Molecular Properties

• Compound Name: 2-[2-[2,6-difluoro-4-[2-fluoro-4-(3-methoxypropyl)phenyl]phenyl]ethynyl]-6-fluoronaphthalene
• PubChem CID: 139857355
• Molecular Formula: C28H20F4O
• Molecular Weight: 448.46 g/mol
• Exact Mass: 448.15
• IUPAC Name: 2-[2-[2,6-difluoro-4-[2-fluoro-4-(3-methoxypropyl)phenyl]phenyl]ethynyl]-6-fluoronaphthalene
• SMILES: COCCCc1ccc(-c2cc(F)c(C#Cc3ccc4cc(F)ccc4c3)c(F)c2)c(F)c1
• InChI: InChI=1S/C28H20F4O/c1-33-12-2-3-18-5-10-24(26(30)14-18)22-16-27(31)25(28(32)17-22)11-6-19-4-7-21-15-23(29)9-8-20(21)13-19/h4-5,7-10,13-17H,2-3,12H2,1H3
• InChIKey: MFYREUIOYTWRGL-UHFFFAOYSA-N
• XLogP: 7.04
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	448.46
LogP ≤ 5	7.04
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-[2-[2,6-difluoro-4-[2-fluoro-4-(3-methoxypropyl)phenyl]phenyl]ethynyl]-6-fluoronaphthalene?

The IUPAC name of 2-[2-[2,6-difluoro-4-[2-fluoro-4-(3-methoxypropyl)phenyl]phenyl]ethynyl]-6-fluoronaphthalene (CID 139857355) is 2-[2-[2,6-difluoro-4-[2-fluoro-4-(3-methoxypropyl)phenyl]phenyl]ethynyl]-6-fluoronaphthalene.

What is the SMILES notation for 2-[2-[2,6-difluoro-4-[2-fluoro-4-(3-methoxypropyl)phenyl]phenyl]ethynyl]-6-fluoronaphthalene?

The canonical SMILES for 2-[2-[2,6-difluoro-4-[2-fluoro-4-(3-methoxypropyl)phenyl]phenyl]ethynyl]-6-fluoronaphthalene is COCCCc1ccc(-c2cc(F)c(C#Cc3ccc4cc(F)ccc4c3)c(F)c2)c(F)c1.

What is the InChIKey of 2-[2-[2,6-difluoro-4-[2-fluoro-4-(3-methoxypropyl)phenyl]phenyl]ethynyl]-6-fluoronaphthalene?

The InChIKey is MFYREUIOYTWRGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20F4O/c1-33-12-2-3-18-5-10-24(26(30)14-18)22-16-27(31)25(28(32)17-22)11-6-19-4-7-21-15-23(29)9-8-20(21)13-19/h4-5,7-10,13-17H,2-3,12H2,1H3.

What are the key properties of 2-[2-[2,6-difluoro-4-[2-fluoro-4-(3-methoxypropyl)phenyl]phenyl]ethynyl]-6-fluoronaphthalene?

2-[2-[2,6-difluoro-4-[2-fluoro-4-(3-methoxypropyl)phenyl]phenyl]ethynyl]-6-fluoronaphthalene has a molecular weight of 448.46 g/mol, XLogP of 7.04, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[2,6-difluoro-4-[2-fluoro-4-(3-methoxypropyl)phenyl]phenyl]ethynyl]-6-fluoronaphthalene is sourced from PubChem (CID 139857355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).