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

C37H28F8O — CID 59329135

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

2-[difluoro-[3-fluoro-4-[3-fluoro-4-[3-fluoro-4-(fluoromethyl)phenyl]phenyl]phenoxy]methyl]-1,3-difluoro-5-(4-pentylphenyl)benzene (PubChem CID 59329135) has the molecular formula C37H28F8O and a molecular weight of 640.61 g/mol. Its IUPAC name is 2-[difluoro-[3-fluoro-4-[3-fluoro-4-[3-fluoro-4-(fluoromethyl)phenyl]phenyl]phenoxy]methyl]-1,3-difluoro-5-(4-pentylphenyl)benzene.

Molecular Properties

• Compound Name: 2-[difluoro-[3-fluoro-4-[3-fluoro-4-[3-fluoro-4-(fluoromethyl)phenyl]phenyl]phenoxy]methyl]-1,3-difluoro-5-(4-pentylphenyl)benzene
• PubChem CID: 59329135
• Molecular Formula: C37H28F8O
• Molecular Weight: 640.61 g/mol
• Exact Mass: 640.20
• IUPAC Name: 2-[difluoro-[3-fluoro-4-[3-fluoro-4-[3-fluoro-4-(fluoromethyl)phenyl]phenyl]phenoxy]methyl]-1,3-difluoro-5-(4-pentylphenyl)benzene
• SMILES: CCCCCc1ccc(-c2cc(F)c(C(F)(F)Oc3ccc(-c4ccc(-c5ccc(CF)c(F)c5)c(F)c4)c(F)c3)c(F)c2)cc1
• InChI: InChI=1S/C37H28F8O/c1-2-3-4-5-22-6-8-23(9-7-22)27-18-34(42)36(35(43)19-27)37(44,45)46-28-13-15-30(33(41)20-28)25-12-14-29(32(40)17-25)24-10-11-26(21-38)31(39)16-24/h6-20H,2-5,21H2,1H3
• InChIKey: AZPGYONBWKGOMV-UHFFFAOYSA-N
• XLogP: 11.71
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	640.61
LogP ≤ 5	11.71
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 2-[difluoro-[3-fluoro-4-[3-fluoro-4-[3-fluoro-4-(fluoromethyl)phenyl]phenyl]phenoxy]methyl]-1,3-difluoro-5-(4-pentylphenyl)benzene?

The IUPAC name of 2-[difluoro-[3-fluoro-4-[3-fluoro-4-[3-fluoro-4-(fluoromethyl)phenyl]phenyl]phenoxy]methyl]-1,3-difluoro-5-(4-pentylphenyl)benzene (CID 59329135) is 2-[difluoro-[3-fluoro-4-[3-fluoro-4-[3-fluoro-4-(fluoromethyl)phenyl]phenyl]phenoxy]methyl]-1,3-difluoro-5-(4-pentylphenyl)benzene.

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

The canonical SMILES for 2-[difluoro-[3-fluoro-4-[3-fluoro-4-[3-fluoro-4-(fluoromethyl)phenyl]phenyl]phenoxy]methyl]-1,3-difluoro-5-(4-pentylphenyl)benzene is CCCCCc1ccc(-c2cc(F)c(C(F)(F)Oc3ccc(-c4ccc(-c5ccc(CF)c(F)c5)c(F)c4)c(F)c3)c(F)c2)cc1.

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

The InChIKey is AZPGYONBWKGOMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H28F8O/c1-2-3-4-5-22-6-8-23(9-7-22)27-18-34(42)36(35(43)19-27)37(44,45)46-28-13-15-30(33(41)20-28)25-12-14-29(32(40)17-25)24-10-11-26(21-38)31(39)16-24/h6-20H,2-5,21H2,1H3.

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

2-[difluoro-[3-fluoro-4-[3-fluoro-4-[3-fluoro-4-(fluoromethyl)phenyl]phenyl]phenoxy]methyl]-1,3-difluoro-5-(4-pentylphenyl)benzene has a molecular weight of 640.61 g/mol, XLogP of 11.71, 11 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-fluoro-4-[3-fluoro-4-(fluoromethyl)phenyl]phenyl]phenoxy]methyl]-1,3-difluoro-5-(4-pentylphenyl)benzene is sourced from PubChem (CID 59329135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).