2-[4-[difluoro-[3-fluoro-4-(trifluoromethoxy)phenoxy]methyl]-3-fluorophenyl]-1,3-difluoro-5-[2-fluoro-4-(2-fluoro-4-pentylphenyl)phenyl]benzene

C37H25F11O2 — CID 59329366

About 2-[4-[difluoro-[3-fluoro-4-(trifluoromethoxy)phenoxy]methyl]-3-fluorophenyl]-1,3-difluoro-5-[2-fluoro-4-(2-fluoro-4-pentylphenyl)phenyl]benzene

2-[4-[difluoro-[3-fluoro-4-(trifluoromethoxy)phenoxy]methyl]-3-fluorophenyl]-1,3-difluoro-5-[2-fluoro-4-(2-fluoro-4-pentylphenyl)phenyl]benzene (PubChem CID 59329366) has the molecular formula C37H25F11O2 and a molecular weight of 710.58 g/mol. Its IUPAC name is 2-[4-[difluoro-[3-fluoro-4-(trifluoromethoxy)phenoxy]methyl]-3-fluorophenyl]-1,3-difluoro-5-[2-fluoro-4-(2-fluoro-4-pentylphenyl)phenyl]benzene.

Molecular Properties

• Compound Name: 2-[4-[difluoro-[3-fluoro-4-(trifluoromethoxy)phenoxy]methyl]-3-fluorophenyl]-1,3-difluoro-5-[2-fluoro-4-(2-fluoro-4-pentylphenyl)phenyl]benzene
• PubChem CID: 59329366
• Molecular Formula: C37H25F11O2
• Molecular Weight: 710.58 g/mol
• Exact Mass: 710.17
• IUPAC Name: 2-[4-[difluoro-[3-fluoro-4-(trifluoromethoxy)phenoxy]methyl]-3-fluorophenyl]-1,3-difluoro-5-[2-fluoro-4-(2-fluoro-4-pentylphenyl)phenyl]benzene
• SMILES: CCCCCc1ccc(-c2ccc(-c3cc(F)c(-c4ccc(C(F)(F)Oc5ccc(OC(F)(F)F)c(F)c5)c(F)c4)c(F)c3)c(F)c2)c(F)c1
• InChI: InChI=1S/C37H25F11O2/c1-2-3-4-5-20-6-10-25(28(38)14-20)21-7-11-26(29(39)15-21)23-17-32(42)35(33(43)18-23)22-8-12-27(30(40)16-22)36(44,45)49-24-9-13-34(31(41)19-24)50-37(46,47)48/h6-19H,2-5H2,1H3
• InChIKey: XCPBGGBAOOHMCS-UHFFFAOYSA-N
• XLogP: 12.28
• TPSA: 18.46 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 11
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	710.58
LogP ≤ 5	12.28
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-[4-[difluoro-[3-fluoro-4-(trifluoromethoxy)phenoxy]methyl]-3-fluorophenyl]-1,3-difluoro-5-[2-fluoro-4-(2-fluoro-4-pentylphenyl)phenyl]benzene?

The IUPAC name of 2-[4-[difluoro-[3-fluoro-4-(trifluoromethoxy)phenoxy]methyl]-3-fluorophenyl]-1,3-difluoro-5-[2-fluoro-4-(2-fluoro-4-pentylphenyl)phenyl]benzene (CID 59329366) is 2-[4-[difluoro-[3-fluoro-4-(trifluoromethoxy)phenoxy]methyl]-3-fluorophenyl]-1,3-difluoro-5-[2-fluoro-4-(2-fluoro-4-pentylphenyl)phenyl]benzene.

What is the SMILES notation for 2-[4-[difluoro-[3-fluoro-4-(trifluoromethoxy)phenoxy]methyl]-3-fluorophenyl]-1,3-difluoro-5-[2-fluoro-4-(2-fluoro-4-pentylphenyl)phenyl]benzene?

The canonical SMILES for 2-[4-[difluoro-[3-fluoro-4-(trifluoromethoxy)phenoxy]methyl]-3-fluorophenyl]-1,3-difluoro-5-[2-fluoro-4-(2-fluoro-4-pentylphenyl)phenyl]benzene is CCCCCc1ccc(-c2ccc(-c3cc(F)c(-c4ccc(C(F)(F)Oc5ccc(OC(F)(F)F)c(F)c5)c(F)c4)c(F)c3)c(F)c2)c(F)c1.

What is the InChIKey of 2-[4-[difluoro-[3-fluoro-4-(trifluoromethoxy)phenoxy]methyl]-3-fluorophenyl]-1,3-difluoro-5-[2-fluoro-4-(2-fluoro-4-pentylphenyl)phenyl]benzene?

The InChIKey is XCPBGGBAOOHMCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H25F11O2/c1-2-3-4-5-20-6-10-25(28(38)14-20)21-7-11-26(29(39)15-21)23-17-32(42)35(33(43)18-23)22-8-12-27(30(40)16-22)36(44,45)49-24-9-13-34(31(41)19-24)50-37(46,47)48/h6-19H,2-5H2,1H3.

What are the key properties of 2-[4-[difluoro-[3-fluoro-4-(trifluoromethoxy)phenoxy]methyl]-3-fluorophenyl]-1,3-difluoro-5-[2-fluoro-4-(2-fluoro-4-pentylphenyl)phenyl]benzene?

2-[4-[difluoro-[3-fluoro-4-(trifluoromethoxy)phenoxy]methyl]-3-fluorophenyl]-1,3-difluoro-5-[2-fluoro-4-(2-fluoro-4-pentylphenyl)phenyl]benzene has a molecular weight of 710.58 g/mol, XLogP of 12.28, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[difluoro-[3-fluoro-4-(trifluoromethoxy)phenoxy]methyl]-3-fluorophenyl]-1,3-difluoro-5-[2-fluoro-4-(2-fluoro-4-pentylphenyl)phenyl]benzene is sourced from PubChem (CID 59329366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).