1-[4-[2,3-difluoro-4-[4-[[2-fluoro-4-(oxiran-2-yl)phenoxy]methyl]cyclohexyl]phenyl]cyclohexyl]butan-1-ol

C31H39F3O3 — CID 88964222

About 1-[4-[2,3-difluoro-4-[4-[[2-fluoro-4-(oxiran-2-yl)phenoxy]methyl]cyclohexyl]phenyl]cyclohexyl]butan-1-ol

1-[4-[2,3-difluoro-4-[4-[[2-fluoro-4-(oxiran-2-yl)phenoxy]methyl]cyclohexyl]phenyl]cyclohexyl]butan-1-ol (PubChem CID 88964222) has the molecular formula C31H39F3O3 and a molecular weight of 516.64 g/mol. Its IUPAC name is 1-[4-[2,3-difluoro-4-[4-[[2-fluoro-4-(oxiran-2-yl)phenoxy]methyl]cyclohexyl]phenyl]cyclohexyl]butan-1-ol.

Molecular Properties

• Compound Name: 1-[4-[2,3-difluoro-4-[4-[[2-fluoro-4-(oxiran-2-yl)phenoxy]methyl]cyclohexyl]phenyl]cyclohexyl]butan-1-ol
• PubChem CID: 88964222
• Molecular Formula: C31H39F3O3
• Molecular Weight: 516.64 g/mol
• Exact Mass: 516.29
• IUPAC Name: 1-[4-[2,3-difluoro-4-[4-[[2-fluoro-4-(oxiran-2-yl)phenoxy]methyl]cyclohexyl]phenyl]cyclohexyl]butan-1-ol
• SMILES: CCCC(O)C1CCC(c2ccc(C3CCC(COc4ccc(C5CO5)cc4F)CC3)c(F)c2F)CC1
• InChI: InChI=1S/C31H39F3O3/c1-2-3-27(35)22-10-8-21(9-11-22)25-14-13-24(30(33)31(25)34)20-6-4-19(5-7-20)17-36-28-15-12-23(16-26(28)32)29-18-37-29/h12-16,19-22,27,29,35H,2-11,17-18H2,1H3
• InChIKey: MNKPNTOVSLRCNR-UHFFFAOYSA-N
• XLogP: 7.96
• TPSA: 41.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.64
LogP ≤ 5	7.96
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-[2,3-difluoro-4-[4-[[2-fluoro-4-(oxiran-2-yl)phenoxy]methyl]cyclohexyl]phenyl]cyclohexyl]butan-1-ol?

The IUPAC name of 1-[4-[2,3-difluoro-4-[4-[[2-fluoro-4-(oxiran-2-yl)phenoxy]methyl]cyclohexyl]phenyl]cyclohexyl]butan-1-ol (CID 88964222) is 1-[4-[2,3-difluoro-4-[4-[[2-fluoro-4-(oxiran-2-yl)phenoxy]methyl]cyclohexyl]phenyl]cyclohexyl]butan-1-ol.

What is the SMILES notation for 1-[4-[2,3-difluoro-4-[4-[[2-fluoro-4-(oxiran-2-yl)phenoxy]methyl]cyclohexyl]phenyl]cyclohexyl]butan-1-ol?

The canonical SMILES for 1-[4-[2,3-difluoro-4-[4-[[2-fluoro-4-(oxiran-2-yl)phenoxy]methyl]cyclohexyl]phenyl]cyclohexyl]butan-1-ol is CCCC(O)C1CCC(c2ccc(C3CCC(COc4ccc(C5CO5)cc4F)CC3)c(F)c2F)CC1.

What is the InChIKey of 1-[4-[2,3-difluoro-4-[4-[[2-fluoro-4-(oxiran-2-yl)phenoxy]methyl]cyclohexyl]phenyl]cyclohexyl]butan-1-ol?

The InChIKey is MNKPNTOVSLRCNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39F3O3/c1-2-3-27(35)22-10-8-21(9-11-22)25-14-13-24(30(33)31(25)34)20-6-4-19(5-7-20)17-36-28-15-12-23(16-26(28)32)29-18-37-29/h12-16,19-22,27,29,35H,2-11,17-18H2,1H3.

What are the key properties of 1-[4-[2,3-difluoro-4-[4-[[2-fluoro-4-(oxiran-2-yl)phenoxy]methyl]cyclohexyl]phenyl]cyclohexyl]butan-1-ol?

1-[4-[2,3-difluoro-4-[4-[[2-fluoro-4-(oxiran-2-yl)phenoxy]methyl]cyclohexyl]phenyl]cyclohexyl]butan-1-ol has a molecular weight of 516.64 g/mol, XLogP of 7.96, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[2,3-difluoro-4-[4-[[2-fluoro-4-(oxiran-2-yl)phenoxy]methyl]cyclohexyl]phenyl]cyclohexyl]butan-1-ol is sourced from PubChem (CID 88964222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).