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

C37H29F7O2 — CID 59328660

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

1-[4-[difluoro-[3-fluoro-4-(trifluoromethoxy)phenoxy]methyl]phenyl]-2-fluoro-4-[4-(4-pentylphenyl)phenyl]benzene (PubChem CID 59328660) has the molecular formula C37H29F7O2 and a molecular weight of 638.62 g/mol. Its IUPAC name is 1-[4-[difluoro-[3-fluoro-4-(trifluoromethoxy)phenoxy]methyl]phenyl]-2-fluoro-4-[4-(4-pentylphenyl)phenyl]benzene.

Molecular Properties

• Compound Name: 1-[4-[difluoro-[3-fluoro-4-(trifluoromethoxy)phenoxy]methyl]phenyl]-2-fluoro-4-[4-(4-pentylphenyl)phenyl]benzene
• PubChem CID: 59328660
• Molecular Formula: C37H29F7O2
• Molecular Weight: 638.62 g/mol
• Exact Mass: 638.21
• IUPAC Name: 1-[4-[difluoro-[3-fluoro-4-(trifluoromethoxy)phenoxy]methyl]phenyl]-2-fluoro-4-[4-(4-pentylphenyl)phenyl]benzene
• SMILES: CCCCCc1ccc(-c2ccc(-c3ccc(-c4ccc(C(F)(F)Oc5ccc(OC(F)(F)F)c(F)c5)cc4)c(F)c3)cc2)cc1
• InChI: InChI=1S/C37H29F7O2/c1-2-3-4-5-24-6-8-25(9-7-24)26-10-12-27(13-11-26)29-16-20-32(33(38)22-29)28-14-17-30(18-15-28)36(40,41)45-31-19-21-35(34(39)23-31)46-37(42,43)44/h6-23H,2-5H2,1H3
• InChIKey: FPZMAERMBVSDJE-UHFFFAOYSA-N
• XLogP: 11.73
• TPSA: 18.46 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	638.62
LogP ≤ 5	11.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[difluoro-[3-fluoro-4-(trifluoromethoxy)phenoxy]methyl]phenyl]-2-fluoro-4-[4-(4-pentylphenyl)phenyl]benzene?

The IUPAC name of 1-[4-[difluoro-[3-fluoro-4-(trifluoromethoxy)phenoxy]methyl]phenyl]-2-fluoro-4-[4-(4-pentylphenyl)phenyl]benzene (CID 59328660) is 1-[4-[difluoro-[3-fluoro-4-(trifluoromethoxy)phenoxy]methyl]phenyl]-2-fluoro-4-[4-(4-pentylphenyl)phenyl]benzene.

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

The canonical SMILES for 1-[4-[difluoro-[3-fluoro-4-(trifluoromethoxy)phenoxy]methyl]phenyl]-2-fluoro-4-[4-(4-pentylphenyl)phenyl]benzene is CCCCCc1ccc(-c2ccc(-c3ccc(-c4ccc(C(F)(F)Oc5ccc(OC(F)(F)F)c(F)c5)cc4)c(F)c3)cc2)cc1.

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

The InChIKey is FPZMAERMBVSDJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H29F7O2/c1-2-3-4-5-24-6-8-25(9-7-24)26-10-12-27(13-11-26)29-16-20-32(33(38)22-29)28-14-17-30(18-15-28)36(40,41)45-31-19-21-35(34(39)23-31)46-37(42,43)44/h6-23H,2-5H2,1H3.

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

1-[4-[difluoro-[3-fluoro-4-(trifluoromethoxy)phenoxy]methyl]phenyl]-2-fluoro-4-[4-(4-pentylphenyl)phenyl]benzene has a molecular weight of 638.62 g/mol, XLogP of 11.73, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[difluoro-[3-fluoro-4-(trifluoromethoxy)phenoxy]methyl]phenyl]-2-fluoro-4-[4-(4-pentylphenyl)phenyl]benzene is sourced from PubChem (CID 59328660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).