1-[4-[4-[[4-[2,3-difluoro-4-(oxiran-2-yl)phenyl]-2-fluorophenyl]methoxy]cyclohexyl]-2,3-difluorophenyl]ethanol

C29H27F5O3 — CID 88967683

About 1-[4-[4-[[4-[2,3-difluoro-4-(oxiran-2-yl)phenyl]-2-fluorophenyl]methoxy]cyclohexyl]-2,3-difluorophenyl]ethanol

1-[4-[4-[[4-[2,3-difluoro-4-(oxiran-2-yl)phenyl]-2-fluorophenyl]methoxy]cyclohexyl]-2,3-difluorophenyl]ethanol (PubChem CID 88967683) has the molecular formula C29H27F5O3 and a molecular weight of 518.52 g/mol. Its IUPAC name is 1-[4-[4-[[4-[2,3-difluoro-4-(oxiran-2-yl)phenyl]-2-fluorophenyl]methoxy]cyclohexyl]-2,3-difluorophenyl]ethanol.

Molecular Properties

• Compound Name: 1-[4-[4-[[4-[2,3-difluoro-4-(oxiran-2-yl)phenyl]-2-fluorophenyl]methoxy]cyclohexyl]-2,3-difluorophenyl]ethanol
• PubChem CID: 88967683
• Molecular Formula: C29H27F5O3
• Molecular Weight: 518.52 g/mol
• Exact Mass: 518.19
• IUPAC Name: 1-[4-[4-[[4-[2,3-difluoro-4-(oxiran-2-yl)phenyl]-2-fluorophenyl]methoxy]cyclohexyl]-2,3-difluorophenyl]ethanol
• SMILES: CC(O)c1ccc(C2CCC(OCc3ccc(-c4ccc(C5CO5)c(F)c4F)cc3F)CC2)c(F)c1F
• InChI: InChI=1S/C29H27F5O3/c1-15(35)20-8-9-21(27(32)26(20)31)16-4-6-19(7-5-16)36-13-18-3-2-17(12-24(18)30)22-10-11-23(25-14-37-25)29(34)28(22)33/h2-3,8-12,15-16,19,25,35H,4-7,13-14H2,1H3
• InChIKey: OJSGRGUWFGZWRA-UHFFFAOYSA-N
• XLogP: 7.42
• TPSA: 41.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.52
LogP ≤ 5	7.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[[4-[2,3-difluoro-4-(oxiran-2-yl)phenyl]-2-fluorophenyl]methoxy]cyclohexyl]-2,3-difluorophenyl]ethanol?

The IUPAC name of 1-[4-[4-[[4-[2,3-difluoro-4-(oxiran-2-yl)phenyl]-2-fluorophenyl]methoxy]cyclohexyl]-2,3-difluorophenyl]ethanol (CID 88967683) is 1-[4-[4-[[4-[2,3-difluoro-4-(oxiran-2-yl)phenyl]-2-fluorophenyl]methoxy]cyclohexyl]-2,3-difluorophenyl]ethanol.

What is the SMILES notation for 1-[4-[4-[[4-[2,3-difluoro-4-(oxiran-2-yl)phenyl]-2-fluorophenyl]methoxy]cyclohexyl]-2,3-difluorophenyl]ethanol?

The canonical SMILES for 1-[4-[4-[[4-[2,3-difluoro-4-(oxiran-2-yl)phenyl]-2-fluorophenyl]methoxy]cyclohexyl]-2,3-difluorophenyl]ethanol is CC(O)c1ccc(C2CCC(OCc3ccc(-c4ccc(C5CO5)c(F)c4F)cc3F)CC2)c(F)c1F.

What is the InChIKey of 1-[4-[4-[[4-[2,3-difluoro-4-(oxiran-2-yl)phenyl]-2-fluorophenyl]methoxy]cyclohexyl]-2,3-difluorophenyl]ethanol?

The InChIKey is OJSGRGUWFGZWRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27F5O3/c1-15(35)20-8-9-21(27(32)26(20)31)16-4-6-19(7-5-16)36-13-18-3-2-17(12-24(18)30)22-10-11-23(25-14-37-25)29(34)28(22)33/h2-3,8-12,15-16,19,25,35H,4-7,13-14H2,1H3.

What are the key properties of 1-[4-[4-[[4-[2,3-difluoro-4-(oxiran-2-yl)phenyl]-2-fluorophenyl]methoxy]cyclohexyl]-2,3-difluorophenyl]ethanol?

1-[4-[4-[[4-[2,3-difluoro-4-(oxiran-2-yl)phenyl]-2-fluorophenyl]methoxy]cyclohexyl]-2,3-difluorophenyl]ethanol has a molecular weight of 518.52 g/mol, XLogP of 7.42, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4-[[4-[2,3-difluoro-4-(oxiran-2-yl)phenyl]-2-fluorophenyl]methoxy]cyclohexyl]-2,3-difluorophenyl]ethanol is sourced from PubChem (CID 88967683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).