2-[4-[4-[4-[2-[4-(2,3-difluoro-4-propylphenyl)-2,3-difluorophenyl]ethyl]cyclohexyl]cyclohexyl]-2,3-difluorophenyl]oxirane

C37H40F6O — CID 88894034

About 2-[4-[4-[4-[2-[4-(2,3-difluoro-4-propylphenyl)-2,3-difluorophenyl]ethyl]cyclohexyl]cyclohexyl]-2,3-difluorophenyl]oxirane

2-[4-[4-[4-[2-[4-(2,3-difluoro-4-propylphenyl)-2,3-difluorophenyl]ethyl]cyclohexyl]cyclohexyl]-2,3-difluorophenyl]oxirane (PubChem CID 88894034) has the molecular formula C37H40F6O and a molecular weight of 614.71 g/mol. Its IUPAC name is 2-[4-[4-[4-[2-[4-(2,3-difluoro-4-propylphenyl)-2,3-difluorophenyl]ethyl]cyclohexyl]cyclohexyl]-2,3-difluorophenyl]oxirane.

Molecular Properties

• Compound Name: 2-[4-[4-[4-[2-[4-(2,3-difluoro-4-propylphenyl)-2,3-difluorophenyl]ethyl]cyclohexyl]cyclohexyl]-2,3-difluorophenyl]oxirane
• PubChem CID: 88894034
• Molecular Formula: C37H40F6O
• Molecular Weight: 614.71 g/mol
• Exact Mass: 614.30
• IUPAC Name: 2-[4-[4-[4-[2-[4-(2,3-difluoro-4-propylphenyl)-2,3-difluorophenyl]ethyl]cyclohexyl]cyclohexyl]-2,3-difluorophenyl]oxirane
• SMILES: CCCc1ccc(-c2ccc(CCC3CCC(C4CCC(c5ccc(C6CO6)c(F)c5F)CC4)CC3)c(F)c2F)c(F)c1F
• InChI: InChI=1S/C37H40F6O/c1-2-3-25-14-16-28(35(41)32(25)38)29-17-15-26(33(39)36(29)42)9-6-21-4-7-22(8-5-21)23-10-12-24(13-11-23)27-18-19-30(31-20-44-31)37(43)34(27)40/h14-19,21-24,31H,2-13,20H2,1H3
• InChIKey: BWGQGBSWQGJDIY-UHFFFAOYSA-N
• XLogP: 10.93
• TPSA: 12.53 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	614.71
LogP ≤ 5	10.93
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[4-[2-[4-(2,3-difluoro-4-propylphenyl)-2,3-difluorophenyl]ethyl]cyclohexyl]cyclohexyl]-2,3-difluorophenyl]oxirane?

The IUPAC name of 2-[4-[4-[4-[2-[4-(2,3-difluoro-4-propylphenyl)-2,3-difluorophenyl]ethyl]cyclohexyl]cyclohexyl]-2,3-difluorophenyl]oxirane (CID 88894034) is 2-[4-[4-[4-[2-[4-(2,3-difluoro-4-propylphenyl)-2,3-difluorophenyl]ethyl]cyclohexyl]cyclohexyl]-2,3-difluorophenyl]oxirane.

What is the SMILES notation for 2-[4-[4-[4-[2-[4-(2,3-difluoro-4-propylphenyl)-2,3-difluorophenyl]ethyl]cyclohexyl]cyclohexyl]-2,3-difluorophenyl]oxirane?

The canonical SMILES for 2-[4-[4-[4-[2-[4-(2,3-difluoro-4-propylphenyl)-2,3-difluorophenyl]ethyl]cyclohexyl]cyclohexyl]-2,3-difluorophenyl]oxirane is CCCc1ccc(-c2ccc(CCC3CCC(C4CCC(c5ccc(C6CO6)c(F)c5F)CC4)CC3)c(F)c2F)c(F)c1F.

What is the InChIKey of 2-[4-[4-[4-[2-[4-(2,3-difluoro-4-propylphenyl)-2,3-difluorophenyl]ethyl]cyclohexyl]cyclohexyl]-2,3-difluorophenyl]oxirane?

The InChIKey is BWGQGBSWQGJDIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H40F6O/c1-2-3-25-14-16-28(35(41)32(25)38)29-17-15-26(33(39)36(29)42)9-6-21-4-7-22(8-5-21)23-10-12-24(13-11-23)27-18-19-30(31-20-44-31)37(43)34(27)40/h14-19,21-24,31H,2-13,20H2,1H3.

What are the key properties of 2-[4-[4-[4-[2-[4-(2,3-difluoro-4-propylphenyl)-2,3-difluorophenyl]ethyl]cyclohexyl]cyclohexyl]-2,3-difluorophenyl]oxirane?

2-[4-[4-[4-[2-[4-(2,3-difluoro-4-propylphenyl)-2,3-difluorophenyl]ethyl]cyclohexyl]cyclohexyl]-2,3-difluorophenyl]oxirane has a molecular weight of 614.71 g/mol, XLogP of 10.93, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[4-[4-[2-[4-(2,3-difluoro-4-propylphenyl)-2,3-difluorophenyl]ethyl]cyclohexyl]cyclohexyl]-2,3-difluorophenyl]oxirane is sourced from PubChem (CID 88894034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).