2-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-5-[2,6-difluoro-4-(4-heptylphenyl)phenyl]-1,3-difluorobenzene

C38H28F10O — CID 59328905

About 2-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-5-[2,6-difluoro-4-(4-heptylphenyl)phenyl]-1,3-difluorobenzene

2-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-5-[2,6-difluoro-4-(4-heptylphenyl)phenyl]-1,3-difluorobenzene (PubChem CID 59328905) has the molecular formula C38H28F10O and a molecular weight of 690.62 g/mol. Its IUPAC name is 2-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-5-[2,6-difluoro-4-(4-heptylphenyl)phenyl]-1,3-difluorobenzene.

Molecular Properties

• Compound Name: 2-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-5-[2,6-difluoro-4-(4-heptylphenyl)phenyl]-1,3-difluorobenzene
• PubChem CID: 59328905
• Molecular Formula: C38H28F10O
• Molecular Weight: 690.62 g/mol
• Exact Mass: 690.20
• IUPAC Name: 2-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-5-[2,6-difluoro-4-(4-heptylphenyl)phenyl]-1,3-difluorobenzene
• SMILES: CCCCCCCc1ccc(-c2cc(F)c(-c3cc(F)c(C(F)(F)Oc4ccc(-c5cc(F)c(F)c(F)c5)c(F)c4)c(F)c3)c(F)c2)cc1
• InChI: InChI=1S/C38H28F10O/c1-2-3-4-5-6-7-21-8-10-22(11-9-21)23-14-29(40)35(30(41)15-23)25-18-31(42)36(32(43)19-25)38(47,48)49-26-12-13-27(28(39)20-26)24-16-33(44)37(46)34(45)17-24/h8-20H,2-7H2,1H3
• InChIKey: ZFGDRUZQKDWBSS-UHFFFAOYSA-N
• XLogP: 12.44
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 12
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	690.62
LogP ≤ 5	12.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-5-[2,6-difluoro-4-(4-heptylphenyl)phenyl]-1,3-difluorobenzene?

The IUPAC name of 2-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-5-[2,6-difluoro-4-(4-heptylphenyl)phenyl]-1,3-difluorobenzene (CID 59328905) is 2-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-5-[2,6-difluoro-4-(4-heptylphenyl)phenyl]-1,3-difluorobenzene.

What is the SMILES notation for 2-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-5-[2,6-difluoro-4-(4-heptylphenyl)phenyl]-1,3-difluorobenzene?

The canonical SMILES for 2-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-5-[2,6-difluoro-4-(4-heptylphenyl)phenyl]-1,3-difluorobenzene is CCCCCCCc1ccc(-c2cc(F)c(-c3cc(F)c(C(F)(F)Oc4ccc(-c5cc(F)c(F)c(F)c5)c(F)c4)c(F)c3)c(F)c2)cc1.

What is the InChIKey of 2-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-5-[2,6-difluoro-4-(4-heptylphenyl)phenyl]-1,3-difluorobenzene?

The InChIKey is ZFGDRUZQKDWBSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H28F10O/c1-2-3-4-5-6-7-21-8-10-22(11-9-21)23-14-29(40)35(30(41)15-23)25-18-31(42)36(32(43)19-25)38(47,48)49-26-12-13-27(28(39)20-26)24-16-33(44)37(46)34(45)17-24/h8-20H,2-7H2,1H3.

What are the key properties of 2-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-5-[2,6-difluoro-4-(4-heptylphenyl)phenyl]-1,3-difluorobenzene?

2-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-5-[2,6-difluoro-4-(4-heptylphenyl)phenyl]-1,3-difluorobenzene has a molecular weight of 690.62 g/mol, XLogP of 12.44, 12 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-5-[2,6-difluoro-4-(4-heptylphenyl)phenyl]-1,3-difluorobenzene is sourced from PubChem (CID 59328905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).