2-[2-[4-(difluoromethoxy)-3-fluorophenyl]ethynyl]-1-fluoro-6-[2-(4-pentylphenyl)ethynyl]naphthalene

C32H24F4O — CID 139850385

About 2-[2-[4-(difluoromethoxy)-3-fluorophenyl]ethynyl]-1-fluoro-6-[2-(4-pentylphenyl)ethynyl]naphthalene

2-[2-[4-(difluoromethoxy)-3-fluorophenyl]ethynyl]-1-fluoro-6-[2-(4-pentylphenyl)ethynyl]naphthalene (PubChem CID 139850385) has the molecular formula C32H24F4O and a molecular weight of 500.54 g/mol. Its IUPAC name is 2-[2-[4-(difluoromethoxy)-3-fluorophenyl]ethynyl]-1-fluoro-6-[2-(4-pentylphenyl)ethynyl]naphthalene.

Molecular Properties

• Compound Name: 2-[2-[4-(difluoromethoxy)-3-fluorophenyl]ethynyl]-1-fluoro-6-[2-(4-pentylphenyl)ethynyl]naphthalene
• PubChem CID: 139850385
• Molecular Formula: C32H24F4O
• Molecular Weight: 500.54 g/mol
• Exact Mass: 500.18
• IUPAC Name: 2-[2-[4-(difluoromethoxy)-3-fluorophenyl]ethynyl]-1-fluoro-6-[2-(4-pentylphenyl)ethynyl]naphthalene
• SMILES: CCCCCc1ccc(C#Cc2ccc3c(F)c(C#Cc4ccc(OC(F)F)c(F)c4)ccc3c2)cc1
• InChI: InChI=1S/C32H24F4O/c1-2-3-4-5-22-6-8-23(9-7-22)10-11-24-13-18-28-27(20-24)17-16-26(31(28)34)15-12-25-14-19-30(29(33)21-25)37-32(35)36/h6-9,13-14,16-21,32H,2-5H2,1H3
• InChIKey: XVKPHUWJQWZWKE-UHFFFAOYSA-N
• XLogP: 8.25
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	500.54
LogP ≤ 5	8.25
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-[4-(difluoromethoxy)-3-fluorophenyl]ethynyl]-1-fluoro-6-[2-(4-pentylphenyl)ethynyl]naphthalene?

The IUPAC name of 2-[2-[4-(difluoromethoxy)-3-fluorophenyl]ethynyl]-1-fluoro-6-[2-(4-pentylphenyl)ethynyl]naphthalene (CID 139850385) is 2-[2-[4-(difluoromethoxy)-3-fluorophenyl]ethynyl]-1-fluoro-6-[2-(4-pentylphenyl)ethynyl]naphthalene.

What is the SMILES notation for 2-[2-[4-(difluoromethoxy)-3-fluorophenyl]ethynyl]-1-fluoro-6-[2-(4-pentylphenyl)ethynyl]naphthalene?

The canonical SMILES for 2-[2-[4-(difluoromethoxy)-3-fluorophenyl]ethynyl]-1-fluoro-6-[2-(4-pentylphenyl)ethynyl]naphthalene is CCCCCc1ccc(C#Cc2ccc3c(F)c(C#Cc4ccc(OC(F)F)c(F)c4)ccc3c2)cc1.

What is the InChIKey of 2-[2-[4-(difluoromethoxy)-3-fluorophenyl]ethynyl]-1-fluoro-6-[2-(4-pentylphenyl)ethynyl]naphthalene?

The InChIKey is XVKPHUWJQWZWKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H24F4O/c1-2-3-4-5-22-6-8-23(9-7-22)10-11-24-13-18-28-27(20-24)17-16-26(31(28)34)15-12-25-14-19-30(29(33)21-25)37-32(35)36/h6-9,13-14,16-21,32H,2-5H2,1H3.

What are the key properties of 2-[2-[4-(difluoromethoxy)-3-fluorophenyl]ethynyl]-1-fluoro-6-[2-(4-pentylphenyl)ethynyl]naphthalene?

2-[2-[4-(difluoromethoxy)-3-fluorophenyl]ethynyl]-1-fluoro-6-[2-(4-pentylphenyl)ethynyl]naphthalene has a molecular weight of 500.54 g/mol, XLogP of 8.25, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[4-(difluoromethoxy)-3-fluorophenyl]ethynyl]-1-fluoro-6-[2-(4-pentylphenyl)ethynyl]naphthalene is sourced from PubChem (CID 139850385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).