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

C26H30F4O2 — CID 88977785

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

1-[4-[2-[4-[2,3-difluoro-4-(oxiran-2-yl)phenyl]cyclohexyl]ethyl]-2,3-difluorophenyl]butan-1-ol (PubChem CID 88977785) has the molecular formula C26H30F4O2 and a molecular weight of 450.52 g/mol. Its IUPAC name is 1-[4-[2-[4-[2,3-difluoro-4-(oxiran-2-yl)phenyl]cyclohexyl]ethyl]-2,3-difluorophenyl]butan-1-ol.

Molecular Properties

• Compound Name: 1-[4-[2-[4-[2,3-difluoro-4-(oxiran-2-yl)phenyl]cyclohexyl]ethyl]-2,3-difluorophenyl]butan-1-ol
• PubChem CID: 88977785
• Molecular Formula: C26H30F4O2
• Molecular Weight: 450.52 g/mol
• Exact Mass: 450.22
• IUPAC Name: 1-[4-[2-[4-[2,3-difluoro-4-(oxiran-2-yl)phenyl]cyclohexyl]ethyl]-2,3-difluorophenyl]butan-1-ol
• SMILES: CCCC(O)c1ccc(CCC2CCC(c3ccc(C4CO4)c(F)c3F)CC2)c(F)c1F
• InChI: InChI=1S/C26H30F4O2/c1-2-3-21(31)19-11-10-17(23(27)25(19)29)9-6-15-4-7-16(8-5-15)18-12-13-20(22-14-32-22)26(30)24(18)28/h10-13,15-16,21-22,31H,2-9,14H2,1H3
• InChIKey: VEBCJUYXPTVFHZ-UHFFFAOYSA-N
• XLogP: 7.05
• TPSA: 32.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	450.52
LogP ≤ 5	7.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

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-[4-[2,3-difluoro-4-(oxiran-2-yl)phenyl]cyclohexyl]ethyl]-2,3-difluorophenyl]butan-1-ol?

The IUPAC name of 1-[4-[2-[4-[2,3-difluoro-4-(oxiran-2-yl)phenyl]cyclohexyl]ethyl]-2,3-difluorophenyl]butan-1-ol (CID 88977785) is 1-[4-[2-[4-[2,3-difluoro-4-(oxiran-2-yl)phenyl]cyclohexyl]ethyl]-2,3-difluorophenyl]butan-1-ol.

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

The canonical SMILES for 1-[4-[2-[4-[2,3-difluoro-4-(oxiran-2-yl)phenyl]cyclohexyl]ethyl]-2,3-difluorophenyl]butan-1-ol is CCCC(O)c1ccc(CCC2CCC(c3ccc(C4CO4)c(F)c3F)CC2)c(F)c1F.

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

The InChIKey is VEBCJUYXPTVFHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30F4O2/c1-2-3-21(31)19-11-10-17(23(27)25(19)29)9-6-15-4-7-16(8-5-15)18-12-13-20(22-14-32-22)26(30)24(18)28/h10-13,15-16,21-22,31H,2-9,14H2,1H3.

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

1-[4-[2-[4-[2,3-difluoro-4-(oxiran-2-yl)phenyl]cyclohexyl]ethyl]-2,3-difluorophenyl]butan-1-ol has a molecular weight of 450.52 g/mol, XLogP of 7.05, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[2-[4-[2,3-difluoro-4-(oxiran-2-yl)phenyl]cyclohexyl]ethyl]-2,3-difluorophenyl]butan-1-ol is sourced from PubChem (CID 88977785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).