2,3-difluoro-6-[2-[4-[2-[2-fluoro-4-(methoxymethyl)phenyl]ethyl]phenyl]ethynyl]naphthalene

C28H21F3O — CID 139857443

About 2,3-difluoro-6-[2-[4-[2-[2-fluoro-4-(methoxymethyl)phenyl]ethyl]phenyl]ethynyl]naphthalene

2,3-difluoro-6-[2-[4-[2-[2-fluoro-4-(methoxymethyl)phenyl]ethyl]phenyl]ethynyl]naphthalene (PubChem CID 139857443) has the molecular formula C28H21F3O and a molecular weight of 430.47 g/mol. Its IUPAC name is 2,3-difluoro-6-[2-[4-[2-[2-fluoro-4-(methoxymethyl)phenyl]ethyl]phenyl]ethynyl]naphthalene.

Molecular Properties

• Compound Name: 2,3-difluoro-6-[2-[4-[2-[2-fluoro-4-(methoxymethyl)phenyl]ethyl]phenyl]ethynyl]naphthalene
• PubChem CID: 139857443
• Molecular Formula: C28H21F3O
• Molecular Weight: 430.47 g/mol
• Exact Mass: 430.15
• IUPAC Name: 2,3-difluoro-6-[2-[4-[2-[2-fluoro-4-(methoxymethyl)phenyl]ethyl]phenyl]ethynyl]naphthalene
• SMILES: COCc1ccc(CCc2ccc(C#Cc3ccc4cc(F)c(F)cc4c3)cc2)c(F)c1
• InChI: InChI=1S/C28H21F3O/c1-32-18-22-10-12-23(26(29)15-22)11-8-20-4-2-19(3-5-20)6-7-21-9-13-24-16-27(30)28(31)17-25(24)14-21/h2-5,9-10,12-17H,8,11,18H2,1H3
• InChIKey: CRPPLRDPRVMUBQ-UHFFFAOYSA-N
• XLogP: 6.59
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	430.47
LogP ≤ 5	6.59
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2,3-difluoro-6-[2-[4-[2-[2-fluoro-4-(methoxymethyl)phenyl]ethyl]phenyl]ethynyl]naphthalene?

The IUPAC name of 2,3-difluoro-6-[2-[4-[2-[2-fluoro-4-(methoxymethyl)phenyl]ethyl]phenyl]ethynyl]naphthalene (CID 139857443) is 2,3-difluoro-6-[2-[4-[2-[2-fluoro-4-(methoxymethyl)phenyl]ethyl]phenyl]ethynyl]naphthalene.

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

The canonical SMILES for 2,3-difluoro-6-[2-[4-[2-[2-fluoro-4-(methoxymethyl)phenyl]ethyl]phenyl]ethynyl]naphthalene is COCc1ccc(CCc2ccc(C#Cc3ccc4cc(F)c(F)cc4c3)cc2)c(F)c1.

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

The InChIKey is CRPPLRDPRVMUBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21F3O/c1-32-18-22-10-12-23(26(29)15-22)11-8-20-4-2-19(3-5-20)6-7-21-9-13-24-16-27(30)28(31)17-25(24)14-21/h2-5,9-10,12-17H,8,11,18H2,1H3.

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

2,3-difluoro-6-[2-[4-[2-[2-fluoro-4-(methoxymethyl)phenyl]ethyl]phenyl]ethynyl]naphthalene has a molecular weight of 430.47 g/mol, XLogP of 6.59, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 2,3-difluoro-6-[2-[4-[2-[2-fluoro-4-(methoxymethyl)phenyl]ethyl]phenyl]ethynyl]naphthalene is sourced from PubChem (CID 139857443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).