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

C30H25F5O2 — CID 139872621

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

2-[2-[4-(difluoromethoxy)-3-fluorophenyl]ethyl]-1-fluoro-6-[2-(2-fluoro-4-prop-2-enoxyphenyl)ethyl]naphthalene (PubChem CID 139872621) has the molecular formula C30H25F5O2 and a molecular weight of 512.52 g/mol. Its IUPAC name is 2-[2-[4-(difluoromethoxy)-3-fluorophenyl]ethyl]-1-fluoro-6-[2-(2-fluoro-4-prop-2-enoxyphenyl)ethyl]naphthalene.

Molecular Properties

• Compound Name: 2-[2-[4-(difluoromethoxy)-3-fluorophenyl]ethyl]-1-fluoro-6-[2-(2-fluoro-4-prop-2-enoxyphenyl)ethyl]naphthalene
• PubChem CID: 139872621
• Molecular Formula: C30H25F5O2
• Molecular Weight: 512.52 g/mol
• Exact Mass: 512.18
• IUPAC Name: 2-[2-[4-(difluoromethoxy)-3-fluorophenyl]ethyl]-1-fluoro-6-[2-(2-fluoro-4-prop-2-enoxyphenyl)ethyl]naphthalene
• SMILES: C=CCOc1ccc(CCc2ccc3c(F)c(CCc4ccc(OC(F)F)c(F)c4)ccc3c2)c(F)c1
• InChI: InChI=1S/C30H25F5O2/c1-2-15-36-24-12-11-21(26(31)18-24)7-3-19-5-13-25-23(16-19)10-9-22(29(25)33)8-4-20-6-14-28(27(32)17-20)37-30(34)35/h2,5-6,9-14,16-18,30H,1,3-4,7-8,15H2
• InChIKey: XQIHHFHWABMHOW-UHFFFAOYSA-N
• XLogP: 7.99
• TPSA: 18.46 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.52
LogP ≤ 5	7.99
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', '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-prop-2-enoxyphenyl)ethyl]naphthalene?

The IUPAC name of 2-[2-[4-(difluoromethoxy)-3-fluorophenyl]ethyl]-1-fluoro-6-[2-(2-fluoro-4-prop-2-enoxyphenyl)ethyl]naphthalene (CID 139872621) is 2-[2-[4-(difluoromethoxy)-3-fluorophenyl]ethyl]-1-fluoro-6-[2-(2-fluoro-4-prop-2-enoxyphenyl)ethyl]naphthalene.

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

The canonical SMILES for 2-[2-[4-(difluoromethoxy)-3-fluorophenyl]ethyl]-1-fluoro-6-[2-(2-fluoro-4-prop-2-enoxyphenyl)ethyl]naphthalene is C=CCOc1ccc(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-prop-2-enoxyphenyl)ethyl]naphthalene?

The InChIKey is XQIHHFHWABMHOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25F5O2/c1-2-15-36-24-12-11-21(26(31)18-24)7-3-19-5-13-25-23(16-19)10-9-22(29(25)33)8-4-20-6-14-28(27(32)17-20)37-30(34)35/h2,5-6,9-14,16-18,30H,1,3-4,7-8,15H2.

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

2-[2-[4-(difluoromethoxy)-3-fluorophenyl]ethyl]-1-fluoro-6-[2-(2-fluoro-4-prop-2-enoxyphenyl)ethyl]naphthalene has a molecular weight of 512.52 g/mol, XLogP of 7.99, 11 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-(2-fluoro-4-prop-2-enoxyphenyl)ethyl]naphthalene is sourced from PubChem (CID 139872621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).