2-chloro-5-[[2,6-difluoro-4-[2-fluoro-4-[2-fluoro-4-(4-pentylphenyl)phenyl]phenyl]phenyl]-difluoromethoxy]-1,3-difluorobenzene

C36H25ClF8O — CID 59329393

About 2-chloro-5-[[2,6-difluoro-4-[2-fluoro-4-[2-fluoro-4-(4-pentylphenyl)phenyl]phenyl]phenyl]-difluoromethoxy]-1,3-difluorobenzene

2-chloro-5-[[2,6-difluoro-4-[2-fluoro-4-[2-fluoro-4-(4-pentylphenyl)phenyl]phenyl]phenyl]-difluoromethoxy]-1,3-difluorobenzene (PubChem CID 59329393) has the molecular formula C36H25ClF8O and a molecular weight of 661.03 g/mol. Its IUPAC name is 2-chloro-5-[[2,6-difluoro-4-[2-fluoro-4-[2-fluoro-4-(4-pentylphenyl)phenyl]phenyl]phenyl]-difluoromethoxy]-1,3-difluorobenzene.

Molecular Properties

• Compound Name: 2-chloro-5-[[2,6-difluoro-4-[2-fluoro-4-[2-fluoro-4-(4-pentylphenyl)phenyl]phenyl]phenyl]-difluoromethoxy]-1,3-difluorobenzene
• PubChem CID: 59329393
• Molecular Formula: C36H25ClF8O
• Molecular Weight: 661.03 g/mol
• Exact Mass: 660.15
• IUPAC Name: 2-chloro-5-[[2,6-difluoro-4-[2-fluoro-4-[2-fluoro-4-(4-pentylphenyl)phenyl]phenyl]phenyl]-difluoromethoxy]-1,3-difluorobenzene
• SMILES: CCCCCc1ccc(-c2ccc(-c3ccc(-c4cc(F)c(C(F)(F)Oc5cc(F)c(Cl)c(F)c5)c(F)c4)c(F)c3)c(F)c2)cc1
• InChI: InChI=1S/C36H25ClF8O/c1-2-3-4-5-20-6-8-21(9-7-20)22-10-12-26(28(38)14-22)23-11-13-27(29(39)15-23)24-16-30(40)34(31(41)17-24)36(44,45)46-25-18-32(42)35(37)33(43)19-25/h6-19H,2-5H2,1H3
• InChIKey: JADZNIAFWNYXMD-UHFFFAOYSA-N
• XLogP: 12.04
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	661.03
LogP ≤ 5	12.04
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-chloro-5-[[2,6-difluoro-4-[2-fluoro-4-[2-fluoro-4-(4-pentylphenyl)phenyl]phenyl]phenyl]-difluoromethoxy]-1,3-difluorobenzene?

The IUPAC name of 2-chloro-5-[[2,6-difluoro-4-[2-fluoro-4-[2-fluoro-4-(4-pentylphenyl)phenyl]phenyl]phenyl]-difluoromethoxy]-1,3-difluorobenzene (CID 59329393) is 2-chloro-5-[[2,6-difluoro-4-[2-fluoro-4-[2-fluoro-4-(4-pentylphenyl)phenyl]phenyl]phenyl]-difluoromethoxy]-1,3-difluorobenzene.

What is the SMILES notation for 2-chloro-5-[[2,6-difluoro-4-[2-fluoro-4-[2-fluoro-4-(4-pentylphenyl)phenyl]phenyl]phenyl]-difluoromethoxy]-1,3-difluorobenzene?

The canonical SMILES for 2-chloro-5-[[2,6-difluoro-4-[2-fluoro-4-[2-fluoro-4-(4-pentylphenyl)phenyl]phenyl]phenyl]-difluoromethoxy]-1,3-difluorobenzene is CCCCCc1ccc(-c2ccc(-c3ccc(-c4cc(F)c(C(F)(F)Oc5cc(F)c(Cl)c(F)c5)c(F)c4)c(F)c3)c(F)c2)cc1.

What is the InChIKey of 2-chloro-5-[[2,6-difluoro-4-[2-fluoro-4-[2-fluoro-4-(4-pentylphenyl)phenyl]phenyl]phenyl]-difluoromethoxy]-1,3-difluorobenzene?

The InChIKey is JADZNIAFWNYXMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H25ClF8O/c1-2-3-4-5-20-6-8-21(9-7-20)22-10-12-26(28(38)14-22)23-11-13-27(29(39)15-23)24-16-30(40)34(31(41)17-24)36(44,45)46-25-18-32(42)35(37)33(43)19-25/h6-19H,2-5H2,1H3.

What are the key properties of 2-chloro-5-[[2,6-difluoro-4-[2-fluoro-4-[2-fluoro-4-(4-pentylphenyl)phenyl]phenyl]phenyl]-difluoromethoxy]-1,3-difluorobenzene?

2-chloro-5-[[2,6-difluoro-4-[2-fluoro-4-[2-fluoro-4-(4-pentylphenyl)phenyl]phenyl]phenyl]-difluoromethoxy]-1,3-difluorobenzene has a molecular weight of 661.03 g/mol, XLogP of 12.04, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-5-[[2,6-difluoro-4-[2-fluoro-4-[2-fluoro-4-(4-pentylphenyl)phenyl]phenyl]phenyl]-difluoromethoxy]-1,3-difluorobenzene is sourced from PubChem (CID 59329393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).