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

C36H25F9O — CID 59329078

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

2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]phenyl]-1,3-difluoro-5-[2-fluoro-4-(2-fluoro-4-pentylphenyl)phenyl]benzene (PubChem CID 59329078) has the molecular formula C36H25F9O and a molecular weight of 644.58 g/mol. Its IUPAC name is 2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]phenyl]-1,3-difluoro-5-[2-fluoro-4-(2-fluoro-4-pentylphenyl)phenyl]benzene.

Molecular Properties

• Compound Name: 2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]phenyl]-1,3-difluoro-5-[2-fluoro-4-(2-fluoro-4-pentylphenyl)phenyl]benzene
• PubChem CID: 59329078
• Molecular Formula: C36H25F9O
• Molecular Weight: 644.58 g/mol
• Exact Mass: 644.18
• IUPAC Name: 2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]phenyl]-1,3-difluoro-5-[2-fluoro-4-(2-fluoro-4-pentylphenyl)phenyl]benzene
• SMILES: CCCCCc1ccc(-c2ccc(-c3cc(F)c(-c4ccc(C(F)(F)Oc5cc(F)c(F)c(F)c5)cc4)c(F)c3)c(F)c2)c(F)c1
• InChI: InChI=1S/C36H25F9O/c1-2-3-4-5-20-6-12-26(28(37)14-20)22-9-13-27(29(38)15-22)23-16-30(39)34(31(40)17-23)21-7-10-24(11-8-21)36(44,45)46-25-18-32(41)35(43)33(42)19-25/h6-19H,2-5H2,1H3
• InChIKey: LFYWKAHBQLDKOD-UHFFFAOYSA-N
• XLogP: 11.52
• 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	644.58
LogP ≤ 5	11.52
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-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]phenyl]-1,3-difluoro-5-[2-fluoro-4-(2-fluoro-4-pentylphenyl)phenyl]benzene?

The IUPAC name of 2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]phenyl]-1,3-difluoro-5-[2-fluoro-4-(2-fluoro-4-pentylphenyl)phenyl]benzene (CID 59329078) is 2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]phenyl]-1,3-difluoro-5-[2-fluoro-4-(2-fluoro-4-pentylphenyl)phenyl]benzene.

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

The canonical SMILES for 2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]phenyl]-1,3-difluoro-5-[2-fluoro-4-(2-fluoro-4-pentylphenyl)phenyl]benzene is CCCCCc1ccc(-c2ccc(-c3cc(F)c(-c4ccc(C(F)(F)Oc5cc(F)c(F)c(F)c5)cc4)c(F)c3)c(F)c2)c(F)c1.

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

The InChIKey is LFYWKAHBQLDKOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H25F9O/c1-2-3-4-5-20-6-12-26(28(37)14-20)22-9-13-27(29(38)15-22)23-16-30(39)34(31(40)17-23)21-7-10-24(11-8-21)36(44,45)46-25-18-32(41)35(43)33(42)19-25/h6-19H,2-5H2,1H3.

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

2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]phenyl]-1,3-difluoro-5-[2-fluoro-4-(2-fluoro-4-pentylphenyl)phenyl]benzene has a molecular weight of 644.58 g/mol, XLogP of 11.52, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]phenyl]-1,3-difluoro-5-[2-fluoro-4-(2-fluoro-4-pentylphenyl)phenyl]benzene is sourced from PubChem (CID 59329078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).