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

C33H34F4O2 — CID 139871004

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

2-[2-[4-(difluoromethoxy)-3-fluorophenyl]ethyl]-1-fluoro-6-[2-(4-hexoxyphenyl)ethyl]naphthalene (PubChem CID 139871004) has the molecular formula C33H34F4O2 and a molecular weight of 538.63 g/mol. Its IUPAC name is 2-[2-[4-(difluoromethoxy)-3-fluorophenyl]ethyl]-1-fluoro-6-[2-(4-hexoxyphenyl)ethyl]naphthalene.

Molecular Properties

• Compound Name: 2-[2-[4-(difluoromethoxy)-3-fluorophenyl]ethyl]-1-fluoro-6-[2-(4-hexoxyphenyl)ethyl]naphthalene
• PubChem CID: 139871004
• Molecular Formula: C33H34F4O2
• Molecular Weight: 538.63 g/mol
• Exact Mass: 538.25
• IUPAC Name: 2-[2-[4-(difluoromethoxy)-3-fluorophenyl]ethyl]-1-fluoro-6-[2-(4-hexoxyphenyl)ethyl]naphthalene
• SMILES: CCCCCCOc1ccc(CCc2ccc3c(F)c(CCc4ccc(OC(F)F)c(F)c4)ccc3c2)cc1
• InChI: InChI=1S/C33H34F4O2/c1-2-3-4-5-20-38-28-16-9-23(10-17-28)6-7-24-11-18-29-27(21-24)15-14-26(32(29)35)13-8-25-12-19-31(30(34)22-25)39-33(36)37/h9-12,14-19,21-22,33H,2-8,13,20H2,1H3
• InChIKey: YQZFOCKYAXYBHV-UHFFFAOYSA-N
• XLogP: 9.25
• TPSA: 18.46 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 14
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.63
LogP ≤ 5	9.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

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-(4-hexoxyphenyl)ethyl]naphthalene?

The IUPAC name of 2-[2-[4-(difluoromethoxy)-3-fluorophenyl]ethyl]-1-fluoro-6-[2-(4-hexoxyphenyl)ethyl]naphthalene (CID 139871004) is 2-[2-[4-(difluoromethoxy)-3-fluorophenyl]ethyl]-1-fluoro-6-[2-(4-hexoxyphenyl)ethyl]naphthalene.

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

The canonical SMILES for 2-[2-[4-(difluoromethoxy)-3-fluorophenyl]ethyl]-1-fluoro-6-[2-(4-hexoxyphenyl)ethyl]naphthalene is CCCCCCOc1ccc(CCc2ccc3c(F)c(CCc4ccc(OC(F)F)c(F)c4)ccc3c2)cc1.

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

The InChIKey is YQZFOCKYAXYBHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34F4O2/c1-2-3-4-5-20-38-28-16-9-23(10-17-28)6-7-24-11-18-29-27(21-24)15-14-26(32(29)35)13-8-25-12-19-31(30(34)22-25)39-33(36)37/h9-12,14-19,21-22,33H,2-8,13,20H2,1H3.

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

2-[2-[4-(difluoromethoxy)-3-fluorophenyl]ethyl]-1-fluoro-6-[2-(4-hexoxyphenyl)ethyl]naphthalene has a molecular weight of 538.63 g/mol, XLogP of 9.25, 14 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[4-(difluoromethoxy)-3-fluorophenyl]ethyl]-1-fluoro-6-[2-(4-hexoxyphenyl)ethyl]naphthalene is sourced from PubChem (CID 139871004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).