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

C32H34F4O2 — CID 89124885

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

1-[4-[4-[4-[2-[2,3-difluoro-4-(oxiran-2-yl)phenyl]ethyl]phenyl]-2,3-difluorophenyl]cyclohexyl]butan-1-ol (PubChem CID 89124885) has the molecular formula C32H34F4O2 and a molecular weight of 526.61 g/mol. Its IUPAC name is 1-[4-[4-[4-[2-[2,3-difluoro-4-(oxiran-2-yl)phenyl]ethyl]phenyl]-2,3-difluorophenyl]cyclohexyl]butan-1-ol.

Molecular Properties

• Compound Name: 1-[4-[4-[4-[2-[2,3-difluoro-4-(oxiran-2-yl)phenyl]ethyl]phenyl]-2,3-difluorophenyl]cyclohexyl]butan-1-ol
• PubChem CID: 89124885
• Molecular Formula: C32H34F4O2
• Molecular Weight: 526.61 g/mol
• Exact Mass: 526.25
• IUPAC Name: 1-[4-[4-[4-[2-[2,3-difluoro-4-(oxiran-2-yl)phenyl]ethyl]phenyl]-2,3-difluorophenyl]cyclohexyl]butan-1-ol
• SMILES: CCCC(O)C1CCC(c2ccc(-c3ccc(CCc4ccc(C5CO5)c(F)c4F)cc3)c(F)c2F)CC1
• InChI: InChI=1S/C32H34F4O2/c1-2-3-27(37)22-12-10-21(11-13-22)25-17-16-24(30(34)31(25)35)20-7-4-19(5-8-20)6-9-23-14-15-26(28-18-38-28)32(36)29(23)33/h4-5,7-8,14-17,21-22,27-28,37H,2-3,6,9-13,18H2,1H3
• InChIKey: FTTSBKKPWTYKEK-UHFFFAOYSA-N
• XLogP: 8.20
• TPSA: 32.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.61
LogP ≤ 5	8.20
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-[4-[4-[2-[2,3-difluoro-4-(oxiran-2-yl)phenyl]ethyl]phenyl]-2,3-difluorophenyl]cyclohexyl]butan-1-ol?

The IUPAC name of 1-[4-[4-[4-[2-[2,3-difluoro-4-(oxiran-2-yl)phenyl]ethyl]phenyl]-2,3-difluorophenyl]cyclohexyl]butan-1-ol (CID 89124885) is 1-[4-[4-[4-[2-[2,3-difluoro-4-(oxiran-2-yl)phenyl]ethyl]phenyl]-2,3-difluorophenyl]cyclohexyl]butan-1-ol.

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

The canonical SMILES for 1-[4-[4-[4-[2-[2,3-difluoro-4-(oxiran-2-yl)phenyl]ethyl]phenyl]-2,3-difluorophenyl]cyclohexyl]butan-1-ol is CCCC(O)C1CCC(c2ccc(-c3ccc(CCc4ccc(C5CO5)c(F)c4F)cc3)c(F)c2F)CC1.

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

The InChIKey is FTTSBKKPWTYKEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34F4O2/c1-2-3-27(37)22-12-10-21(11-13-22)25-17-16-24(30(34)31(25)35)20-7-4-19(5-8-20)6-9-23-14-15-26(28-18-38-28)32(36)29(23)33/h4-5,7-8,14-17,21-22,27-28,37H,2-3,6,9-13,18H2,1H3.

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

1-[4-[4-[4-[2-[2,3-difluoro-4-(oxiran-2-yl)phenyl]ethyl]phenyl]-2,3-difluorophenyl]cyclohexyl]butan-1-ol has a molecular weight of 526.61 g/mol, XLogP of 8.20, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4-[4-[2-[2,3-difluoro-4-(oxiran-2-yl)phenyl]ethyl]phenyl]-2,3-difluorophenyl]cyclohexyl]butan-1-ol is sourced from PubChem (CID 89124885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).