1-[4-[[4-[2,3-difluoro-4-(oxiran-2-yl)phenyl]phenyl]methoxy]-2-fluorophenyl]butan-1-ol

C25H23F3O3 — CID 88977796

About 1-[4-[[4-[2,3-difluoro-4-(oxiran-2-yl)phenyl]phenyl]methoxy]-2-fluorophenyl]butan-1-ol

1-[4-[[4-[2,3-difluoro-4-(oxiran-2-yl)phenyl]phenyl]methoxy]-2-fluorophenyl]butan-1-ol (PubChem CID 88977796) has the molecular formula C25H23F3O3 and a molecular weight of 428.45 g/mol. Its IUPAC name is 1-[4-[[4-[2,3-difluoro-4-(oxiran-2-yl)phenyl]phenyl]methoxy]-2-fluorophenyl]butan-1-ol.

Molecular Properties

• Compound Name: 1-[4-[[4-[2,3-difluoro-4-(oxiran-2-yl)phenyl]phenyl]methoxy]-2-fluorophenyl]butan-1-ol
• PubChem CID: 88977796
• Molecular Formula: C25H23F3O3
• Molecular Weight: 428.45 g/mol
• Exact Mass: 428.16
• IUPAC Name: 1-[4-[[4-[2,3-difluoro-4-(oxiran-2-yl)phenyl]phenyl]methoxy]-2-fluorophenyl]butan-1-ol
• SMILES: CCCC(O)c1ccc(OCc2ccc(-c3ccc(C4CO4)c(F)c3F)cc2)cc1F
• InChI: InChI=1S/C25H23F3O3/c1-2-3-22(29)19-9-8-17(12-21(19)26)30-13-15-4-6-16(7-5-15)18-10-11-20(23-14-31-23)25(28)24(18)27/h4-12,22-23,29H,2-3,13-14H2,1H3
• InChIKey: HSWBDCKDSZIDMZ-UHFFFAOYSA-N
• XLogP: 6.25
• TPSA: 41.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	428.45
LogP ≤ 5	6.25
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-[2,3-difluoro-4-(oxiran-2-yl)phenyl]phenyl]methoxy]-2-fluorophenyl]butan-1-ol?

The IUPAC name of 1-[4-[[4-[2,3-difluoro-4-(oxiran-2-yl)phenyl]phenyl]methoxy]-2-fluorophenyl]butan-1-ol (CID 88977796) is 1-[4-[[4-[2,3-difluoro-4-(oxiran-2-yl)phenyl]phenyl]methoxy]-2-fluorophenyl]butan-1-ol.

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

The canonical SMILES for 1-[4-[[4-[2,3-difluoro-4-(oxiran-2-yl)phenyl]phenyl]methoxy]-2-fluorophenyl]butan-1-ol is CCCC(O)c1ccc(OCc2ccc(-c3ccc(C4CO4)c(F)c3F)cc2)cc1F.

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

The InChIKey is HSWBDCKDSZIDMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F3O3/c1-2-3-22(29)19-9-8-17(12-21(19)26)30-13-15-4-6-16(7-5-15)18-10-11-20(23-14-31-23)25(28)24(18)27/h4-12,22-23,29H,2-3,13-14H2,1H3.

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

1-[4-[[4-[2,3-difluoro-4-(oxiran-2-yl)phenyl]phenyl]methoxy]-2-fluorophenyl]butan-1-ol has a molecular weight of 428.45 g/mol, XLogP of 6.25, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[[4-[2,3-difluoro-4-(oxiran-2-yl)phenyl]phenyl]methoxy]-2-fluorophenyl]butan-1-ol is sourced from PubChem (CID 88977796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).