1-[2,3-difluoro-4-[(E)-2-[4-[2-fluoro-4-(oxiran-2-yl)phenyl]cyclohexyl]ethenyl]phenyl]ethanol

C24H25F3O2 — CID 88977624

About 1-[2,3-difluoro-4-[(E)-2-[4-[2-fluoro-4-(oxiran-2-yl)phenyl]cyclohexyl]ethenyl]phenyl]ethanol

1-[2,3-difluoro-4-[(E)-2-[4-[2-fluoro-4-(oxiran-2-yl)phenyl]cyclohexyl]ethenyl]phenyl]ethanol (PubChem CID 88977624) has the molecular formula C24H25F3O2 and a molecular weight of 402.46 g/mol. Its IUPAC name is 1-[2,3-difluoro-4-[(E)-2-[4-[2-fluoro-4-(oxiran-2-yl)phenyl]cyclohexyl]ethenyl]phenyl]ethanol.

Molecular Properties

• Compound Name: 1-[2,3-difluoro-4-[(E)-2-[4-[2-fluoro-4-(oxiran-2-yl)phenyl]cyclohexyl]ethenyl]phenyl]ethanol
• PubChem CID: 88977624
• Molecular Formula: C24H25F3O2
• Molecular Weight: 402.46 g/mol
• Exact Mass: 402.18
• IUPAC Name: 1-[2,3-difluoro-4-[(E)-2-[4-[2-fluoro-4-(oxiran-2-yl)phenyl]cyclohexyl]ethenyl]phenyl]ethanol
• SMILES: CC(O)c1ccc(/C=C/C2CCC(c3ccc(C4CO4)cc3F)CC2)c(F)c1F
• InChI: InChI=1S/C24H25F3O2/c1-14(28)19-10-8-17(23(26)24(19)27)7-4-15-2-5-16(6-3-15)20-11-9-18(12-21(20)25)22-13-29-22/h4,7-12,14-16,22,28H,2-3,5-6,13H2,1H3/b7-4+
• InChIKey: WEABLGJIUOOEGO-QPJJXVBHSA-N
• XLogP: 6.22
• TPSA: 32.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	402.46
LogP ≤ 5	6.22
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-[2,3-difluoro-4-[(E)-2-[4-[2-fluoro-4-(oxiran-2-yl)phenyl]cyclohexyl]ethenyl]phenyl]ethanol?

The IUPAC name of 1-[2,3-difluoro-4-[(E)-2-[4-[2-fluoro-4-(oxiran-2-yl)phenyl]cyclohexyl]ethenyl]phenyl]ethanol (CID 88977624) is 1-[2,3-difluoro-4-[(E)-2-[4-[2-fluoro-4-(oxiran-2-yl)phenyl]cyclohexyl]ethenyl]phenyl]ethanol.

What is the SMILES notation for 1-[2,3-difluoro-4-[(E)-2-[4-[2-fluoro-4-(oxiran-2-yl)phenyl]cyclohexyl]ethenyl]phenyl]ethanol?

The canonical SMILES for 1-[2,3-difluoro-4-[(E)-2-[4-[2-fluoro-4-(oxiran-2-yl)phenyl]cyclohexyl]ethenyl]phenyl]ethanol is CC(O)c1ccc(/C=C/C2CCC(c3ccc(C4CO4)cc3F)CC2)c(F)c1F.

What is the InChIKey of 1-[2,3-difluoro-4-[(E)-2-[4-[2-fluoro-4-(oxiran-2-yl)phenyl]cyclohexyl]ethenyl]phenyl]ethanol?

The InChIKey is WEABLGJIUOOEGO-QPJJXVBHSA-N. The full InChI is InChI=1S/C24H25F3O2/c1-14(28)19-10-8-17(23(26)24(19)27)7-4-15-2-5-16(6-3-15)20-11-9-18(12-21(20)25)22-13-29-22/h4,7-12,14-16,22,28H,2-3,5-6,13H2,1H3/b7-4+.

What are the key properties of 1-[2,3-difluoro-4-[(E)-2-[4-[2-fluoro-4-(oxiran-2-yl)phenyl]cyclohexyl]ethenyl]phenyl]ethanol?

1-[2,3-difluoro-4-[(E)-2-[4-[2-fluoro-4-(oxiran-2-yl)phenyl]cyclohexyl]ethenyl]phenyl]ethanol has a molecular weight of 402.46 g/mol, XLogP of 6.22, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2,3-difluoro-4-[(E)-2-[4-[2-fluoro-4-(oxiran-2-yl)phenyl]cyclohexyl]ethenyl]phenyl]ethanol is sourced from PubChem (CID 88977624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).