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

C31H26F4O3 — CID 89124722

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

1-[4-[4-[4-[[2,3-difluoro-4-(oxiran-2-yl)phenoxy]methyl]phenyl]-2,3-difluorophenyl]phenyl]butan-1-ol (PubChem CID 89124722) has the molecular formula C31H26F4O3 and a molecular weight of 522.54 g/mol. Its IUPAC name is 1-[4-[4-[4-[[2,3-difluoro-4-(oxiran-2-yl)phenoxy]methyl]phenyl]-2,3-difluorophenyl]phenyl]butan-1-ol.

Molecular Properties

• Compound Name: 1-[4-[4-[4-[[2,3-difluoro-4-(oxiran-2-yl)phenoxy]methyl]phenyl]-2,3-difluorophenyl]phenyl]butan-1-ol
• PubChem CID: 89124722
• Molecular Formula: C31H26F4O3
• Molecular Weight: 522.54 g/mol
• Exact Mass: 522.18
• IUPAC Name: 1-[4-[4-[4-[[2,3-difluoro-4-(oxiran-2-yl)phenoxy]methyl]phenyl]-2,3-difluorophenyl]phenyl]butan-1-ol
• SMILES: CCCC(O)c1ccc(-c2ccc(-c3ccc(COc4ccc(C5CO5)c(F)c4F)cc3)c(F)c2F)cc1
• InChI: InChI=1S/C31H26F4O3/c1-2-3-25(36)21-10-8-20(9-11-21)23-13-12-22(28(32)29(23)33)19-6-4-18(5-7-19)16-37-26-15-14-24(27-17-38-27)30(34)31(26)35/h4-15,25,27,36H,2-3,16-17H2,1H3
• InChIKey: HHBHFUYLXOOSCO-UHFFFAOYSA-N
• XLogP: 8.06
• TPSA: 41.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.54
LogP ≤ 5	8.06
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)phenoxy]methyl]phenyl]-2,3-difluorophenyl]phenyl]butan-1-ol?

The IUPAC name of 1-[4-[4-[4-[[2,3-difluoro-4-(oxiran-2-yl)phenoxy]methyl]phenyl]-2,3-difluorophenyl]phenyl]butan-1-ol (CID 89124722) is 1-[4-[4-[4-[[2,3-difluoro-4-(oxiran-2-yl)phenoxy]methyl]phenyl]-2,3-difluorophenyl]phenyl]butan-1-ol.

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

The canonical SMILES for 1-[4-[4-[4-[[2,3-difluoro-4-(oxiran-2-yl)phenoxy]methyl]phenyl]-2,3-difluorophenyl]phenyl]butan-1-ol is CCCC(O)c1ccc(-c2ccc(-c3ccc(COc4ccc(C5CO5)c(F)c4F)cc3)c(F)c2F)cc1.

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

The InChIKey is HHBHFUYLXOOSCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26F4O3/c1-2-3-25(36)21-10-8-20(9-11-21)23-13-12-22(28(32)29(23)33)19-6-4-18(5-7-19)16-37-26-15-14-24(27-17-38-27)30(34)31(26)35/h4-15,25,27,36H,2-3,16-17H2,1H3.

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

1-[4-[4-[4-[[2,3-difluoro-4-(oxiran-2-yl)phenoxy]methyl]phenyl]-2,3-difluorophenyl]phenyl]butan-1-ol has a molecular weight of 522.54 g/mol, XLogP of 8.06, 9 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)phenoxy]methyl]phenyl]-2,3-difluorophenyl]phenyl]butan-1-ol is sourced from PubChem (CID 89124722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).