2-[4-[4-[4-[4-[2,3-difluoro-4-[(E)-pent-3-enyl]phenyl]cyclohexyl]-2,3-difluorophenyl]cyclohexyl]-2,3-difluorophenyl]oxirane

C37H38F6O — CID 88893963

About 2-[4-[4-[4-[4-[2,3-difluoro-4-[(E)-pent-3-enyl]phenyl]cyclohexyl]-2,3-difluorophenyl]cyclohexyl]-2,3-difluorophenyl]oxirane

2-[4-[4-[4-[4-[2,3-difluoro-4-[(E)-pent-3-enyl]phenyl]cyclohexyl]-2,3-difluorophenyl]cyclohexyl]-2,3-difluorophenyl]oxirane (PubChem CID 88893963) has the molecular formula C37H38F6O and a molecular weight of 612.70 g/mol. Its IUPAC name is 2-[4-[4-[4-[4-[2,3-difluoro-4-[(E)-pent-3-enyl]phenyl]cyclohexyl]-2,3-difluorophenyl]cyclohexyl]-2,3-difluorophenyl]oxirane.

Molecular Properties

• Compound Name: 2-[4-[4-[4-[4-[2,3-difluoro-4-[(E)-pent-3-enyl]phenyl]cyclohexyl]-2,3-difluorophenyl]cyclohexyl]-2,3-difluorophenyl]oxirane
• PubChem CID: 88893963
• Molecular Formula: C37H38F6O
• Molecular Weight: 612.70 g/mol
• Exact Mass: 612.28
• IUPAC Name: 2-[4-[4-[4-[4-[2,3-difluoro-4-[(E)-pent-3-enyl]phenyl]cyclohexyl]-2,3-difluorophenyl]cyclohexyl]-2,3-difluorophenyl]oxirane
• SMILES: C/C=C/CCc1ccc(C2CCC(c3ccc(C4CCC(c5ccc(C6CO6)c(F)c5F)CC4)c(F)c3F)CC2)c(F)c1F
• InChI: InChI=1S/C37H38F6O/c1-2-3-4-5-25-14-15-26(33(39)32(25)38)21-6-8-22(9-7-21)27-16-17-28(35(41)34(27)40)23-10-12-24(13-11-23)29-18-19-30(31-20-44-31)37(43)36(29)42/h2-3,14-19,21-24,31H,4-13,20H2,1H3/b3-2+
• InChIKey: QTYMWSDCJBQBTN-NSCUHMNNSA-N
• XLogP: 10.98
• TPSA: 12.53 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	612.70
LogP ≤ 5	10.98
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[4-[4-[2,3-difluoro-4-[(E)-pent-3-enyl]phenyl]cyclohexyl]-2,3-difluorophenyl]cyclohexyl]-2,3-difluorophenyl]oxirane?

The IUPAC name of 2-[4-[4-[4-[4-[2,3-difluoro-4-[(E)-pent-3-enyl]phenyl]cyclohexyl]-2,3-difluorophenyl]cyclohexyl]-2,3-difluorophenyl]oxirane (CID 88893963) is 2-[4-[4-[4-[4-[2,3-difluoro-4-[(E)-pent-3-enyl]phenyl]cyclohexyl]-2,3-difluorophenyl]cyclohexyl]-2,3-difluorophenyl]oxirane.

What is the SMILES notation for 2-[4-[4-[4-[4-[2,3-difluoro-4-[(E)-pent-3-enyl]phenyl]cyclohexyl]-2,3-difluorophenyl]cyclohexyl]-2,3-difluorophenyl]oxirane?

The canonical SMILES for 2-[4-[4-[4-[4-[2,3-difluoro-4-[(E)-pent-3-enyl]phenyl]cyclohexyl]-2,3-difluorophenyl]cyclohexyl]-2,3-difluorophenyl]oxirane is C/C=C/CCc1ccc(C2CCC(c3ccc(C4CCC(c5ccc(C6CO6)c(F)c5F)CC4)c(F)c3F)CC2)c(F)c1F.

What is the InChIKey of 2-[4-[4-[4-[4-[2,3-difluoro-4-[(E)-pent-3-enyl]phenyl]cyclohexyl]-2,3-difluorophenyl]cyclohexyl]-2,3-difluorophenyl]oxirane?

The InChIKey is QTYMWSDCJBQBTN-NSCUHMNNSA-N. The full InChI is InChI=1S/C37H38F6O/c1-2-3-4-5-25-14-15-26(33(39)32(25)38)21-6-8-22(9-7-21)27-16-17-28(35(41)34(27)40)23-10-12-24(13-11-23)29-18-19-30(31-20-44-31)37(43)36(29)42/h2-3,14-19,21-24,31H,4-13,20H2,1H3/b3-2+.

What are the key properties of 2-[4-[4-[4-[4-[2,3-difluoro-4-[(E)-pent-3-enyl]phenyl]cyclohexyl]-2,3-difluorophenyl]cyclohexyl]-2,3-difluorophenyl]oxirane?

2-[4-[4-[4-[4-[2,3-difluoro-4-[(E)-pent-3-enyl]phenyl]cyclohexyl]-2,3-difluorophenyl]cyclohexyl]-2,3-difluorophenyl]oxirane has a molecular weight of 612.70 g/mol, XLogP of 10.98, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[4-[4-[4-[2,3-difluoro-4-[(E)-pent-3-enyl]phenyl]cyclohexyl]-2,3-difluorophenyl]cyclohexyl]-2,3-difluorophenyl]oxirane is sourced from PubChem (CID 88893963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).