2-[2-[4-(difluoromethoxy)phenyl]ethyl]-1-fluoro-6-[2-(4-heptylphenyl)ethynyl]naphthalene

C34H33F3O — CID 139850539

About 2-[2-[4-(difluoromethoxy)phenyl]ethyl]-1-fluoro-6-[2-(4-heptylphenyl)ethynyl]naphthalene

2-[2-[4-(difluoromethoxy)phenyl]ethyl]-1-fluoro-6-[2-(4-heptylphenyl)ethynyl]naphthalene (PubChem CID 139850539) has the molecular formula C34H33F3O and a molecular weight of 514.63 g/mol. Its IUPAC name is 2-[2-[4-(difluoromethoxy)phenyl]ethyl]-1-fluoro-6-[2-(4-heptylphenyl)ethynyl]naphthalene.

Molecular Properties

• Compound Name: 2-[2-[4-(difluoromethoxy)phenyl]ethyl]-1-fluoro-6-[2-(4-heptylphenyl)ethynyl]naphthalene
• PubChem CID: 139850539
• Molecular Formula: C34H33F3O
• Molecular Weight: 514.63 g/mol
• Exact Mass: 514.25
• IUPAC Name: 2-[2-[4-(difluoromethoxy)phenyl]ethyl]-1-fluoro-6-[2-(4-heptylphenyl)ethynyl]naphthalene
• SMILES: CCCCCCCc1ccc(C#Cc2ccc3c(F)c(CCc4ccc(OC(F)F)cc4)ccc3c2)cc1
• InChI: InChI=1S/C34H33F3O/c1-2-3-4-5-6-7-25-8-10-26(11-9-25)12-13-28-17-23-32-30(24-28)20-19-29(33(32)35)18-14-27-15-21-31(22-16-27)38-34(36)37/h8-11,15-17,19-24,34H,2-7,14,18H2,1H3
• InChIKey: FSFGJFFTSPXUCB-UHFFFAOYSA-N
• XLogP: 9.28
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.63
LogP ≤ 5	9.28
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)phenyl]ethyl]-1-fluoro-6-[2-(4-heptylphenyl)ethynyl]naphthalene?

The IUPAC name of 2-[2-[4-(difluoromethoxy)phenyl]ethyl]-1-fluoro-6-[2-(4-heptylphenyl)ethynyl]naphthalene (CID 139850539) is 2-[2-[4-(difluoromethoxy)phenyl]ethyl]-1-fluoro-6-[2-(4-heptylphenyl)ethynyl]naphthalene.

What is the SMILES notation for 2-[2-[4-(difluoromethoxy)phenyl]ethyl]-1-fluoro-6-[2-(4-heptylphenyl)ethynyl]naphthalene?

The canonical SMILES for 2-[2-[4-(difluoromethoxy)phenyl]ethyl]-1-fluoro-6-[2-(4-heptylphenyl)ethynyl]naphthalene is CCCCCCCc1ccc(C#Cc2ccc3c(F)c(CCc4ccc(OC(F)F)cc4)ccc3c2)cc1.

What is the InChIKey of 2-[2-[4-(difluoromethoxy)phenyl]ethyl]-1-fluoro-6-[2-(4-heptylphenyl)ethynyl]naphthalene?

The InChIKey is FSFGJFFTSPXUCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H33F3O/c1-2-3-4-5-6-7-25-8-10-26(11-9-25)12-13-28-17-23-32-30(24-28)20-19-29(33(32)35)18-14-27-15-21-31(22-16-27)38-34(36)37/h8-11,15-17,19-24,34H,2-7,14,18H2,1H3.

What are the key properties of 2-[2-[4-(difluoromethoxy)phenyl]ethyl]-1-fluoro-6-[2-(4-heptylphenyl)ethynyl]naphthalene?

2-[2-[4-(difluoromethoxy)phenyl]ethyl]-1-fluoro-6-[2-(4-heptylphenyl)ethynyl]naphthalene has a molecular weight of 514.63 g/mol, XLogP of 9.28, 11 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[4-(difluoromethoxy)phenyl]ethyl]-1-fluoro-6-[2-(4-heptylphenyl)ethynyl]naphthalene is sourced from PubChem (CID 139850539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).