2-[4-[4-[4-[difluoro(trifluoromethoxy)methyl]-3,5-difluorophenyl]-3-fluorophenyl]phenyl]-5-[(E)-prop-1-enyl]oxane

C28H22F8O2 — CID 90179603

About 2-[4-[4-[4-[difluoro(trifluoromethoxy)methyl]-3,5-difluorophenyl]-3-fluorophenyl]phenyl]-5-[(E)-prop-1-enyl]oxane

2-[4-[4-[4-[difluoro(trifluoromethoxy)methyl]-3,5-difluorophenyl]-3-fluorophenyl]phenyl]-5-[(E)-prop-1-enyl]oxane (PubChem CID 90179603) has the molecular formula C28H22F8O2 and a molecular weight of 542.47 g/mol. Its IUPAC name is 2-[4-[4-[4-[difluoro(trifluoromethoxy)methyl]-3,5-difluorophenyl]-3-fluorophenyl]phenyl]-5-[(E)-prop-1-enyl]oxane.

Molecular Properties

• Compound Name: 2-[4-[4-[4-[difluoro(trifluoromethoxy)methyl]-3,5-difluorophenyl]-3-fluorophenyl]phenyl]-5-[(E)-prop-1-enyl]oxane
• PubChem CID: 90179603
• Molecular Formula: C28H22F8O2
• Molecular Weight: 542.47 g/mol
• Exact Mass: 542.15
• IUPAC Name: 2-[4-[4-[4-[difluoro(trifluoromethoxy)methyl]-3,5-difluorophenyl]-3-fluorophenyl]phenyl]-5-[(E)-prop-1-enyl]oxane
• SMILES: C/C=C/C1CCC(c2ccc(-c3ccc(-c4cc(F)c(C(F)(F)OC(F)(F)F)c(F)c4)c(F)c3)cc2)OC1
• InChI: InChI=1S/C28H22F8O2/c1-2-3-16-4-11-25(37-15-16)18-7-5-17(6-8-18)19-9-10-21(22(29)12-19)20-13-23(30)26(24(31)14-20)27(32,33)38-28(34,35)36/h2-3,5-10,12-14,16,25H,4,11,15H2,1H3/b3-2+
• InChIKey: YLEXPACNQIYPHW-NSCUHMNNSA-N
• XLogP: 9.07
• TPSA: 18.46 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.47
LogP ≤ 5	9.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[4-[difluoro(trifluoromethoxy)methyl]-3,5-difluorophenyl]-3-fluorophenyl]phenyl]-5-[(E)-prop-1-enyl]oxane?

The IUPAC name of 2-[4-[4-[4-[difluoro(trifluoromethoxy)methyl]-3,5-difluorophenyl]-3-fluorophenyl]phenyl]-5-[(E)-prop-1-enyl]oxane (CID 90179603) is 2-[4-[4-[4-[difluoro(trifluoromethoxy)methyl]-3,5-difluorophenyl]-3-fluorophenyl]phenyl]-5-[(E)-prop-1-enyl]oxane.

What is the SMILES notation for 2-[4-[4-[4-[difluoro(trifluoromethoxy)methyl]-3,5-difluorophenyl]-3-fluorophenyl]phenyl]-5-[(E)-prop-1-enyl]oxane?

The canonical SMILES for 2-[4-[4-[4-[difluoro(trifluoromethoxy)methyl]-3,5-difluorophenyl]-3-fluorophenyl]phenyl]-5-[(E)-prop-1-enyl]oxane is C/C=C/C1CCC(c2ccc(-c3ccc(-c4cc(F)c(C(F)(F)OC(F)(F)F)c(F)c4)c(F)c3)cc2)OC1.

What is the InChIKey of 2-[4-[4-[4-[difluoro(trifluoromethoxy)methyl]-3,5-difluorophenyl]-3-fluorophenyl]phenyl]-5-[(E)-prop-1-enyl]oxane?

The InChIKey is YLEXPACNQIYPHW-NSCUHMNNSA-N. The full InChI is InChI=1S/C28H22F8O2/c1-2-3-16-4-11-25(37-15-16)18-7-5-17(6-8-18)19-9-10-21(22(29)12-19)20-13-23(30)26(24(31)14-20)27(32,33)38-28(34,35)36/h2-3,5-10,12-14,16,25H,4,11,15H2,1H3/b3-2+.

What are the key properties of 2-[4-[4-[4-[difluoro(trifluoromethoxy)methyl]-3,5-difluorophenyl]-3-fluorophenyl]phenyl]-5-[(E)-prop-1-enyl]oxane?

2-[4-[4-[4-[difluoro(trifluoromethoxy)methyl]-3,5-difluorophenyl]-3-fluorophenyl]phenyl]-5-[(E)-prop-1-enyl]oxane has a molecular weight of 542.47 g/mol, XLogP of 9.07, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[4-[4-[difluoro(trifluoromethoxy)methyl]-3,5-difluorophenyl]-3-fluorophenyl]phenyl]-5-[(E)-prop-1-enyl]oxane is sourced from PubChem (CID 90179603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).