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

C29H27F5O3 — CID 88967669

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

1-[4-[4-[4-[[2,3-difluoro-4-(oxiran-2-yl)phenyl]methoxy]-2-fluorophenyl]cyclohexyl]-2,3-difluorophenyl]ethanol (PubChem CID 88967669) 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]methoxy]-2-fluorophenyl]cyclohexyl]-2,3-difluorophenyl]ethanol.

Molecular Properties

• Compound Name: 1-[4-[4-[4-[[2,3-difluoro-4-(oxiran-2-yl)phenyl]methoxy]-2-fluorophenyl]cyclohexyl]-2,3-difluorophenyl]ethanol
• PubChem CID: 88967669
• 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]methoxy]-2-fluorophenyl]cyclohexyl]-2,3-difluorophenyl]ethanol
• SMILES: CC(O)c1ccc(C2CCC(c3ccc(OCc4ccc(C5CO5)c(F)c4F)cc3F)CC2)c(F)c1F
• InChI: InChI=1S/C29H27F5O3/c1-15(35)20-10-11-22(28(33)27(20)32)17-4-2-16(3-5-17)21-9-7-19(12-24(21)30)36-13-18-6-8-23(25-14-37-25)29(34)26(18)31/h6-12,15-17,25,35H,2-5,13-14H2,1H3
• InChIKey: NXQDXKNODUSMPA-UHFFFAOYSA-N
• XLogP: 7.53
• 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	7.53
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]methoxy]-2-fluorophenyl]cyclohexyl]-2,3-difluorophenyl]ethanol?

The IUPAC name of 1-[4-[4-[4-[[2,3-difluoro-4-(oxiran-2-yl)phenyl]methoxy]-2-fluorophenyl]cyclohexyl]-2,3-difluorophenyl]ethanol (CID 88967669) is 1-[4-[4-[4-[[2,3-difluoro-4-(oxiran-2-yl)phenyl]methoxy]-2-fluorophenyl]cyclohexyl]-2,3-difluorophenyl]ethanol.

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

The canonical SMILES for 1-[4-[4-[4-[[2,3-difluoro-4-(oxiran-2-yl)phenyl]methoxy]-2-fluorophenyl]cyclohexyl]-2,3-difluorophenyl]ethanol is CC(O)c1ccc(C2CCC(c3ccc(OCc4ccc(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]methoxy]-2-fluorophenyl]cyclohexyl]-2,3-difluorophenyl]ethanol?

The InChIKey is NXQDXKNODUSMPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27F5O3/c1-15(35)20-10-11-22(28(33)27(20)32)17-4-2-16(3-5-17)21-9-7-19(12-24(21)30)36-13-18-6-8-23(25-14-37-25)29(34)26(18)31/h6-12,15-17,25,35H,2-5,13-14H2,1H3.

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

1-[4-[4-[4-[[2,3-difluoro-4-(oxiran-2-yl)phenyl]methoxy]-2-fluorophenyl]cyclohexyl]-2,3-difluorophenyl]ethanol has a molecular weight of 518.52 g/mol, XLogP of 7.53, 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]methoxy]-2-fluorophenyl]cyclohexyl]-2,3-difluorophenyl]ethanol is sourced from PubChem (CID 88967669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).