2-[2-[4-(difluoromethoxy)-3-fluorophenyl]ethyl]-1-fluoro-6-[2-(2-fluoro-4-heptylphenyl)ethyl]naphthalene

C34H35F5O — CID 139874649

About 2-[2-[4-(difluoromethoxy)-3-fluorophenyl]ethyl]-1-fluoro-6-[2-(2-fluoro-4-heptylphenyl)ethyl]naphthalene

2-[2-[4-(difluoromethoxy)-3-fluorophenyl]ethyl]-1-fluoro-6-[2-(2-fluoro-4-heptylphenyl)ethyl]naphthalene (PubChem CID 139874649) has the molecular formula C34H35F5O and a molecular weight of 554.64 g/mol. Its IUPAC name is 2-[2-[4-(difluoromethoxy)-3-fluorophenyl]ethyl]-1-fluoro-6-[2-(2-fluoro-4-heptylphenyl)ethyl]naphthalene.

Molecular Properties

• Compound Name: 2-[2-[4-(difluoromethoxy)-3-fluorophenyl]ethyl]-1-fluoro-6-[2-(2-fluoro-4-heptylphenyl)ethyl]naphthalene
• PubChem CID: 139874649
• Molecular Formula: C34H35F5O
• Molecular Weight: 554.64 g/mol
• Exact Mass: 554.26
• IUPAC Name: 2-[2-[4-(difluoromethoxy)-3-fluorophenyl]ethyl]-1-fluoro-6-[2-(2-fluoro-4-heptylphenyl)ethyl]naphthalene
• SMILES: CCCCCCCc1ccc(CCc2ccc3c(F)c(CCc4ccc(OC(F)F)c(F)c4)ccc3c2)c(F)c1
• InChI: InChI=1S/C34H35F5O/c1-2-3-4-5-6-7-23-8-13-26(30(35)21-23)14-9-24-11-18-29-28(20-24)17-16-27(33(29)37)15-10-25-12-19-32(31(36)22-25)40-34(38)39/h8,11-13,16-22,34H,2-7,9-10,14-15H2,1H3
• InChIKey: HIGBVWHJABSBPO-UHFFFAOYSA-N
• XLogP: 9.94
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 14
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.64
LogP ≤ 5	9.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(difluoromethoxy)-3-fluorophenyl]ethyl]-1-fluoro-6-[2-(2-fluoro-4-heptylphenyl)ethyl]naphthalene?

The IUPAC name of 2-[2-[4-(difluoromethoxy)-3-fluorophenyl]ethyl]-1-fluoro-6-[2-(2-fluoro-4-heptylphenyl)ethyl]naphthalene (CID 139874649) is 2-[2-[4-(difluoromethoxy)-3-fluorophenyl]ethyl]-1-fluoro-6-[2-(2-fluoro-4-heptylphenyl)ethyl]naphthalene.

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

The canonical SMILES for 2-[2-[4-(difluoromethoxy)-3-fluorophenyl]ethyl]-1-fluoro-6-[2-(2-fluoro-4-heptylphenyl)ethyl]naphthalene is CCCCCCCc1ccc(CCc2ccc3c(F)c(CCc4ccc(OC(F)F)c(F)c4)ccc3c2)c(F)c1.

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

The InChIKey is HIGBVWHJABSBPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35F5O/c1-2-3-4-5-6-7-23-8-13-26(30(35)21-23)14-9-24-11-18-29-28(20-24)17-16-27(33(29)37)15-10-25-12-19-32(31(36)22-25)40-34(38)39/h8,11-13,16-22,34H,2-7,9-10,14-15H2,1H3.

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

2-[2-[4-(difluoromethoxy)-3-fluorophenyl]ethyl]-1-fluoro-6-[2-(2-fluoro-4-heptylphenyl)ethyl]naphthalene has a molecular weight of 554.64 g/mol, XLogP of 9.94, 14 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]ethyl]-1-fluoro-6-[2-(2-fluoro-4-heptylphenyl)ethyl]naphthalene is sourced from PubChem (CID 139874649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).