5-[4-[4-[difluoro-[2-fluoro-4-[(E)-4-(4-methylphenyl)but-3-enyl]phenyl]methoxy]-2-fluorophenyl]-2-fluorophenyl]-1,2,3-trifluorobenzene

C36H24F8O — CID 145464313

About 5-[4-[4-[difluoro-[2-fluoro-4-[(E)-4-(4-methylphenyl)but-3-enyl]phenyl]methoxy]-2-fluorophenyl]-2-fluorophenyl]-1,2,3-trifluorobenzene

5-[4-[4-[difluoro-[2-fluoro-4-[(E)-4-(4-methylphenyl)but-3-enyl]phenyl]methoxy]-2-fluorophenyl]-2-fluorophenyl]-1,2,3-trifluorobenzene (PubChem CID 145464313) has the molecular formula C36H24F8O and a molecular weight of 624.57 g/mol. Its IUPAC name is 5-[4-[4-[difluoro-[2-fluoro-4-[(E)-4-(4-methylphenyl)but-3-enyl]phenyl]methoxy]-2-fluorophenyl]-2-fluorophenyl]-1,2,3-trifluorobenzene.

Molecular Properties

• Compound Name: 5-[4-[4-[difluoro-[2-fluoro-4-[(E)-4-(4-methylphenyl)but-3-enyl]phenyl]methoxy]-2-fluorophenyl]-2-fluorophenyl]-1,2,3-trifluorobenzene
• PubChem CID: 145464313
• Molecular Formula: C36H24F8O
• Molecular Weight: 624.57 g/mol
• Exact Mass: 624.17
• IUPAC Name: 5-[4-[4-[difluoro-[2-fluoro-4-[(E)-4-(4-methylphenyl)but-3-enyl]phenyl]methoxy]-2-fluorophenyl]-2-fluorophenyl]-1,2,3-trifluorobenzene
• SMILES: Cc1ccc(/C=C/CCc2ccc(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/C36H24F8O/c1-21-6-8-22(9-7-21)4-2-3-5-23-10-15-29(32(39)16-23)36(43,44)45-26-12-14-27(31(38)20-26)24-11-13-28(30(37)17-24)25-18-33(40)35(42)34(41)19-25/h2,4,6-20H,3,5H2,1H3/b4-2+
• InChIKey: DWBIAFWWVAHVPR-DUXPYHPUSA-N
• XLogP: 10.94
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	624.57
LogP ≤ 5	10.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 5-[4-[4-[difluoro-[2-fluoro-4-[(E)-4-(4-methylphenyl)but-3-enyl]phenyl]methoxy]-2-fluorophenyl]-2-fluorophenyl]-1,2,3-trifluorobenzene (CID 145464313) is 5-[4-[4-[difluoro-[2-fluoro-4-[(E)-4-(4-methylphenyl)but-3-enyl]phenyl]methoxy]-2-fluorophenyl]-2-fluorophenyl]-1,2,3-trifluorobenzene.

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

The canonical SMILES for 5-[4-[4-[difluoro-[2-fluoro-4-[(E)-4-(4-methylphenyl)but-3-enyl]phenyl]methoxy]-2-fluorophenyl]-2-fluorophenyl]-1,2,3-trifluorobenzene is Cc1ccc(/C=C/CCc2ccc(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)-4-(4-methylphenyl)but-3-enyl]phenyl]methoxy]-2-fluorophenyl]-2-fluorophenyl]-1,2,3-trifluorobenzene?

The InChIKey is DWBIAFWWVAHVPR-DUXPYHPUSA-N. The full InChI is InChI=1S/C36H24F8O/c1-21-6-8-22(9-7-21)4-2-3-5-23-10-15-29(32(39)16-23)36(43,44)45-26-12-14-27(31(38)20-26)24-11-13-28(30(37)17-24)25-18-33(40)35(42)34(41)19-25/h2,4,6-20H,3,5H2,1H3/b4-2+.

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

5-[4-[4-[difluoro-[2-fluoro-4-[(E)-4-(4-methylphenyl)but-3-enyl]phenyl]methoxy]-2-fluorophenyl]-2-fluorophenyl]-1,2,3-trifluorobenzene has a molecular weight of 624.57 g/mol, XLogP of 10.94, 9 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)-4-(4-methylphenyl)but-3-enyl]phenyl]methoxy]-2-fluorophenyl]-2-fluorophenyl]-1,2,3-trifluorobenzene is sourced from PubChem (CID 145464313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).