1-[[4-[4-(3,4-difluorophenyl)-3-fluorophenyl]phenoxy]-difluoromethyl]-2-fluoro-4-(2-fluoro-4-pentylphenyl)benzene

C36H27F7O — CID 59329166

About 1-[[4-[4-(3,4-difluorophenyl)-3-fluorophenyl]phenoxy]-difluoromethyl]-2-fluoro-4-(2-fluoro-4-pentylphenyl)benzene

1-[[4-[4-(3,4-difluorophenyl)-3-fluorophenyl]phenoxy]-difluoromethyl]-2-fluoro-4-(2-fluoro-4-pentylphenyl)benzene (PubChem CID 59329166) has the molecular formula C36H27F7O and a molecular weight of 608.60 g/mol. Its IUPAC name is 1-[[4-[4-(3,4-difluorophenyl)-3-fluorophenyl]phenoxy]-difluoromethyl]-2-fluoro-4-(2-fluoro-4-pentylphenyl)benzene.

Molecular Properties

• Compound Name: 1-[[4-[4-(3,4-difluorophenyl)-3-fluorophenyl]phenoxy]-difluoromethyl]-2-fluoro-4-(2-fluoro-4-pentylphenyl)benzene
• PubChem CID: 59329166
• Molecular Formula: C36H27F7O
• Molecular Weight: 608.60 g/mol
• Exact Mass: 608.20
• IUPAC Name: 1-[[4-[4-(3,4-difluorophenyl)-3-fluorophenyl]phenoxy]-difluoromethyl]-2-fluoro-4-(2-fluoro-4-pentylphenyl)benzene
• SMILES: CCCCCc1ccc(-c2ccc(C(F)(F)Oc3ccc(-c4ccc(-c5ccc(F)c(F)c5)c(F)c4)cc3)c(F)c2)c(F)c1
• InChI: InChI=1S/C36H27F7O/c1-2-3-4-5-22-6-14-28(32(38)18-22)25-10-16-30(34(40)20-25)36(42,43)44-27-12-7-23(8-13-27)24-9-15-29(33(39)19-24)26-11-17-31(37)35(41)21-26/h6-21H,2-5H2,1H3
• InChIKey: NUOYOWDQXYDIPY-UHFFFAOYSA-N
• XLogP: 11.24
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	608.60
LogP ≤ 5	11.24
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 1-[[4-[4-(3,4-difluorophenyl)-3-fluorophenyl]phenoxy]-difluoromethyl]-2-fluoro-4-(2-fluoro-4-pentylphenyl)benzene?

The IUPAC name of 1-[[4-[4-(3,4-difluorophenyl)-3-fluorophenyl]phenoxy]-difluoromethyl]-2-fluoro-4-(2-fluoro-4-pentylphenyl)benzene (CID 59329166) is 1-[[4-[4-(3,4-difluorophenyl)-3-fluorophenyl]phenoxy]-difluoromethyl]-2-fluoro-4-(2-fluoro-4-pentylphenyl)benzene.

What is the SMILES notation for 1-[[4-[4-(3,4-difluorophenyl)-3-fluorophenyl]phenoxy]-difluoromethyl]-2-fluoro-4-(2-fluoro-4-pentylphenyl)benzene?

The canonical SMILES for 1-[[4-[4-(3,4-difluorophenyl)-3-fluorophenyl]phenoxy]-difluoromethyl]-2-fluoro-4-(2-fluoro-4-pentylphenyl)benzene is CCCCCc1ccc(-c2ccc(C(F)(F)Oc3ccc(-c4ccc(-c5ccc(F)c(F)c5)c(F)c4)cc3)c(F)c2)c(F)c1.

What is the InChIKey of 1-[[4-[4-(3,4-difluorophenyl)-3-fluorophenyl]phenoxy]-difluoromethyl]-2-fluoro-4-(2-fluoro-4-pentylphenyl)benzene?

The InChIKey is NUOYOWDQXYDIPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H27F7O/c1-2-3-4-5-22-6-14-28(32(38)18-22)25-10-16-30(34(40)20-25)36(42,43)44-27-12-7-23(8-13-27)24-9-15-29(33(39)19-24)26-11-17-31(37)35(41)21-26/h6-21H,2-5H2,1H3.

What are the key properties of 1-[[4-[4-(3,4-difluorophenyl)-3-fluorophenyl]phenoxy]-difluoromethyl]-2-fluoro-4-(2-fluoro-4-pentylphenyl)benzene?

1-[[4-[4-(3,4-difluorophenyl)-3-fluorophenyl]phenoxy]-difluoromethyl]-2-fluoro-4-(2-fluoro-4-pentylphenyl)benzene has a molecular weight of 608.60 g/mol, XLogP of 11.24, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[4-[4-(3,4-difluorophenyl)-3-fluorophenyl]phenoxy]-difluoromethyl]-2-fluoro-4-(2-fluoro-4-pentylphenyl)benzene is sourced from PubChem (CID 59329166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).