5-[4-[4-[difluoro-[2-fluoro-4-[(E)-2-(4-pentylphenyl)ethenyl]phenyl]methoxy]-2-fluorophenyl]-2-fluorophenyl]-1,2,3-trifluorobenzene

C38H28F8O — CID 59329136

About 5-[4-[4-[difluoro-[2-fluoro-4-[(E)-2-(4-pentylphenyl)ethenyl]phenyl]methoxy]-2-fluorophenyl]-2-fluorophenyl]-1,2,3-trifluorobenzene

5-[4-[4-[difluoro-[2-fluoro-4-[(E)-2-(4-pentylphenyl)ethenyl]phenyl]methoxy]-2-fluorophenyl]-2-fluorophenyl]-1,2,3-trifluorobenzene (PubChem CID 59329136) has the molecular formula C38H28F8O and a molecular weight of 652.63 g/mol. Its IUPAC name is 5-[4-[4-[difluoro-[2-fluoro-4-[(E)-2-(4-pentylphenyl)ethenyl]phenyl]methoxy]-2-fluorophenyl]-2-fluorophenyl]-1,2,3-trifluorobenzene.

Molecular Properties

• Compound Name: 5-[4-[4-[difluoro-[2-fluoro-4-[(E)-2-(4-pentylphenyl)ethenyl]phenyl]methoxy]-2-fluorophenyl]-2-fluorophenyl]-1,2,3-trifluorobenzene
• PubChem CID: 59329136
• Molecular Formula: C38H28F8O
• Molecular Weight: 652.63 g/mol
• Exact Mass: 652.20
• IUPAC Name: 5-[4-[4-[difluoro-[2-fluoro-4-[(E)-2-(4-pentylphenyl)ethenyl]phenyl]methoxy]-2-fluorophenyl]-2-fluorophenyl]-1,2,3-trifluorobenzene
• SMILES: CCCCCc1ccc(/C=C/c2ccc(C(F)(F)Oc3ccc(-c4ccc(-c5cc(F)c(F)c(F)c5)c(F)c4)c(F)c3)c(F)c2)cc1
• InChI: InChI=1S/C38H28F8O/c1-2-3-4-5-23-6-8-24(9-7-23)10-11-25-12-17-31(34(41)18-25)38(45,46)47-28-14-16-29(33(40)22-28)26-13-15-30(32(39)19-26)27-20-35(42)37(44)36(43)21-27/h6-22H,2-5H2,1H3/b11-10+
• InChIKey: HHSWUDGIDPYKAQ-ZHACJKMWSA-N
• XLogP: 11.89
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	652.63
LogP ≤ 5	11.89
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'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[4-[4-[difluoro-[2-fluoro-4-[(E)-2-(4-pentylphenyl)ethenyl]phenyl]methoxy]-2-fluorophenyl]-2-fluorophenyl]-1,2,3-trifluorobenzene?

The IUPAC name of 5-[4-[4-[difluoro-[2-fluoro-4-[(E)-2-(4-pentylphenyl)ethenyl]phenyl]methoxy]-2-fluorophenyl]-2-fluorophenyl]-1,2,3-trifluorobenzene (CID 59329136) is 5-[4-[4-[difluoro-[2-fluoro-4-[(E)-2-(4-pentylphenyl)ethenyl]phenyl]methoxy]-2-fluorophenyl]-2-fluorophenyl]-1,2,3-trifluorobenzene.

What is the SMILES notation for 5-[4-[4-[difluoro-[2-fluoro-4-[(E)-2-(4-pentylphenyl)ethenyl]phenyl]methoxy]-2-fluorophenyl]-2-fluorophenyl]-1,2,3-trifluorobenzene?

The canonical SMILES for 5-[4-[4-[difluoro-[2-fluoro-4-[(E)-2-(4-pentylphenyl)ethenyl]phenyl]methoxy]-2-fluorophenyl]-2-fluorophenyl]-1,2,3-trifluorobenzene is CCCCCc1ccc(/C=C/c2ccc(C(F)(F)Oc3ccc(-c4ccc(-c5cc(F)c(F)c(F)c5)c(F)c4)c(F)c3)c(F)c2)cc1.

What is the InChIKey of 5-[4-[4-[difluoro-[2-fluoro-4-[(E)-2-(4-pentylphenyl)ethenyl]phenyl]methoxy]-2-fluorophenyl]-2-fluorophenyl]-1,2,3-trifluorobenzene?

The InChIKey is HHSWUDGIDPYKAQ-ZHACJKMWSA-N. The full InChI is InChI=1S/C38H28F8O/c1-2-3-4-5-23-6-8-24(9-7-23)10-11-25-12-17-31(34(41)18-25)38(45,46)47-28-14-16-29(33(40)22-28)26-13-15-30(32(39)19-26)27-20-35(42)37(44)36(43)21-27/h6-22H,2-5H2,1H3/b11-10+.

What are the key properties of 5-[4-[4-[difluoro-[2-fluoro-4-[(E)-2-(4-pentylphenyl)ethenyl]phenyl]methoxy]-2-fluorophenyl]-2-fluorophenyl]-1,2,3-trifluorobenzene?

5-[4-[4-[difluoro-[2-fluoro-4-[(E)-2-(4-pentylphenyl)ethenyl]phenyl]methoxy]-2-fluorophenyl]-2-fluorophenyl]-1,2,3-trifluorobenzene has a molecular weight of 652.63 g/mol, XLogP of 11.89, 11 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[4-[difluoro-[2-fluoro-4-[(E)-2-(4-pentylphenyl)ethenyl]phenyl]methoxy]-2-fluorophenyl]-2-fluorophenyl]-1,2,3-trifluorobenzene is sourced from PubChem (CID 59329136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).