2-[difluoro-(4-fluorophenoxy)methyl]-1,3-difluoro-5-[2-fluoro-4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]phenyl]benzene

C36H33F7O — CID 59330059

About 2-[difluoro-(4-fluorophenoxy)methyl]-1,3-difluoro-5-[2-fluoro-4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]phenyl]benzene

2-[difluoro-(4-fluorophenoxy)methyl]-1,3-difluoro-5-[2-fluoro-4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]phenyl]benzene (PubChem CID 59330059) has the molecular formula C36H33F7O and a molecular weight of 614.65 g/mol. Its IUPAC name is 2-[difluoro-(4-fluorophenoxy)methyl]-1,3-difluoro-5-[2-fluoro-4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]phenyl]benzene.

Molecular Properties

• Compound Name: 2-[difluoro-(4-fluorophenoxy)methyl]-1,3-difluoro-5-[2-fluoro-4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]phenyl]benzene
• PubChem CID: 59330059
• Molecular Formula: C36H33F7O
• Molecular Weight: 614.65 g/mol
• Exact Mass: 614.24
• IUPAC Name: 2-[difluoro-(4-fluorophenoxy)methyl]-1,3-difluoro-5-[2-fluoro-4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]phenyl]benzene
• SMILES: CCCCCC1CCC(c2ccc(-c3ccc(-c4cc(F)c(C(F)(F)Oc5ccc(F)cc5)c(F)c4)c(F)c3)c(F)c2)CC1
• InChI: InChI=1S/C36H33F7O/c1-2-3-4-5-22-6-8-23(9-7-22)24-10-16-29(31(38)18-24)25-11-17-30(32(39)19-25)26-20-33(40)35(34(41)21-26)36(42,43)44-28-14-12-27(37)13-15-28/h10-23H,2-9H2,1H3
• InChIKey: LDFFSPRHECVOPM-UHFFFAOYSA-N
• XLogP: 11.70
• 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	614.65
LogP ≤ 5	11.70
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-(4-fluorophenoxy)methyl]-1,3-difluoro-5-[2-fluoro-4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]phenyl]benzene?

The IUPAC name of 2-[difluoro-(4-fluorophenoxy)methyl]-1,3-difluoro-5-[2-fluoro-4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]phenyl]benzene (CID 59330059) is 2-[difluoro-(4-fluorophenoxy)methyl]-1,3-difluoro-5-[2-fluoro-4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]phenyl]benzene.

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

The canonical SMILES for 2-[difluoro-(4-fluorophenoxy)methyl]-1,3-difluoro-5-[2-fluoro-4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]phenyl]benzene is CCCCCC1CCC(c2ccc(-c3ccc(-c4cc(F)c(C(F)(F)Oc5ccc(F)cc5)c(F)c4)c(F)c3)c(F)c2)CC1.

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

The InChIKey is LDFFSPRHECVOPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H33F7O/c1-2-3-4-5-22-6-8-23(9-7-22)24-10-16-29(31(38)18-24)25-11-17-30(32(39)19-25)26-20-33(40)35(34(41)21-26)36(42,43)44-28-14-12-27(37)13-15-28/h10-23H,2-9H2,1H3.

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

2-[difluoro-(4-fluorophenoxy)methyl]-1,3-difluoro-5-[2-fluoro-4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]phenyl]benzene has a molecular weight of 614.65 g/mol, XLogP of 11.70, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[difluoro-(4-fluorophenoxy)methyl]-1,3-difluoro-5-[2-fluoro-4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]phenyl]benzene is sourced from PubChem (CID 59330059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).