1-[4-[(Z)-1,2-difluoro-2-[4-[3,3,3-trifluoro-2-(methoxymethyl)propyl]phenyl]ethenyl]phenyl]-4-ethyl-2-fluorobenzene

C27H24F6O — CID 139813492

About 1-[4-[(Z)-1,2-difluoro-2-[4-[3,3,3-trifluoro-2-(methoxymethyl)propyl]phenyl]ethenyl]phenyl]-4-ethyl-2-fluorobenzene

1-[4-[(Z)-1,2-difluoro-2-[4-[3,3,3-trifluoro-2-(methoxymethyl)propyl]phenyl]ethenyl]phenyl]-4-ethyl-2-fluorobenzene (PubChem CID 139813492) has the molecular formula C27H24F6O and a molecular weight of 478.48 g/mol. Its IUPAC name is 1-[4-[(Z)-1,2-difluoro-2-[4-[3,3,3-trifluoro-2-(methoxymethyl)propyl]phenyl]ethenyl]phenyl]-4-ethyl-2-fluorobenzene.

Molecular Properties

• Compound Name: 1-[4-[(Z)-1,2-difluoro-2-[4-[3,3,3-trifluoro-2-(methoxymethyl)propyl]phenyl]ethenyl]phenyl]-4-ethyl-2-fluorobenzene
• PubChem CID: 139813492
• Molecular Formula: C27H24F6O
• Molecular Weight: 478.48 g/mol
• Exact Mass: 478.17
• IUPAC Name: 1-[4-[(Z)-1,2-difluoro-2-[4-[3,3,3-trifluoro-2-(methoxymethyl)propyl]phenyl]ethenyl]phenyl]-4-ethyl-2-fluorobenzene
• SMILES: CCc1ccc(-c2ccc(/C(F)=C(/F)c3ccc(CC(COC)C(F)(F)F)cc3)cc2)c(F)c1
• InChI: InChI=1S/C27H24F6O/c1-3-17-6-13-23(24(28)15-17)19-9-11-21(12-10-19)26(30)25(29)20-7-4-18(5-8-20)14-22(16-34-2)27(31,32)33/h4-13,15,22H,3,14,16H2,1-2H3/b26-25-
• InChIKey: GDIHXRNCYMSNFV-QPLCGJKRSA-N
• XLogP: 8.19
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	478.48
LogP ≤ 5	8.19
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(Z)-1,2-difluoro-2-[4-[3,3,3-trifluoro-2-(methoxymethyl)propyl]phenyl]ethenyl]phenyl]-4-ethyl-2-fluorobenzene?

The IUPAC name of 1-[4-[(Z)-1,2-difluoro-2-[4-[3,3,3-trifluoro-2-(methoxymethyl)propyl]phenyl]ethenyl]phenyl]-4-ethyl-2-fluorobenzene (CID 139813492) is 1-[4-[(Z)-1,2-difluoro-2-[4-[3,3,3-trifluoro-2-(methoxymethyl)propyl]phenyl]ethenyl]phenyl]-4-ethyl-2-fluorobenzene.

What is the SMILES notation for 1-[4-[(Z)-1,2-difluoro-2-[4-[3,3,3-trifluoro-2-(methoxymethyl)propyl]phenyl]ethenyl]phenyl]-4-ethyl-2-fluorobenzene?

The canonical SMILES for 1-[4-[(Z)-1,2-difluoro-2-[4-[3,3,3-trifluoro-2-(methoxymethyl)propyl]phenyl]ethenyl]phenyl]-4-ethyl-2-fluorobenzene is CCc1ccc(-c2ccc(/C(F)=C(/F)c3ccc(CC(COC)C(F)(F)F)cc3)cc2)c(F)c1.

What is the InChIKey of 1-[4-[(Z)-1,2-difluoro-2-[4-[3,3,3-trifluoro-2-(methoxymethyl)propyl]phenyl]ethenyl]phenyl]-4-ethyl-2-fluorobenzene?

The InChIKey is GDIHXRNCYMSNFV-QPLCGJKRSA-N. The full InChI is InChI=1S/C27H24F6O/c1-3-17-6-13-23(24(28)15-17)19-9-11-21(12-10-19)26(30)25(29)20-7-4-18(5-8-20)14-22(16-34-2)27(31,32)33/h4-13,15,22H,3,14,16H2,1-2H3/b26-25-.

What are the key properties of 1-[4-[(Z)-1,2-difluoro-2-[4-[3,3,3-trifluoro-2-(methoxymethyl)propyl]phenyl]ethenyl]phenyl]-4-ethyl-2-fluorobenzene?

1-[4-[(Z)-1,2-difluoro-2-[4-[3,3,3-trifluoro-2-(methoxymethyl)propyl]phenyl]ethenyl]phenyl]-4-ethyl-2-fluorobenzene has a molecular weight of 478.48 g/mol, XLogP of 8.19, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[(Z)-1,2-difluoro-2-[4-[3,3,3-trifluoro-2-(methoxymethyl)propyl]phenyl]ethenyl]phenyl]-4-ethyl-2-fluorobenzene is sourced from PubChem (CID 139813492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).