2-[4-[4-[4-[(E)-4-(4-ethylphenyl)but-1-enyl]cyclohexyl]phenyl]-2,3-difluorophenyl]oxirane

C32H34F2O — CID 88861166

About 2-[4-[4-[4-[(E)-4-(4-ethylphenyl)but-1-enyl]cyclohexyl]phenyl]-2,3-difluorophenyl]oxirane

2-[4-[4-[4-[(E)-4-(4-ethylphenyl)but-1-enyl]cyclohexyl]phenyl]-2,3-difluorophenyl]oxirane (PubChem CID 88861166) has the molecular formula C32H34F2O and a molecular weight of 472.62 g/mol. Its IUPAC name is 2-[4-[4-[4-[(E)-4-(4-ethylphenyl)but-1-enyl]cyclohexyl]phenyl]-2,3-difluorophenyl]oxirane.

Molecular Properties

• Compound Name: 2-[4-[4-[4-[(E)-4-(4-ethylphenyl)but-1-enyl]cyclohexyl]phenyl]-2,3-difluorophenyl]oxirane
• PubChem CID: 88861166
• Molecular Formula: C32H34F2O
• Molecular Weight: 472.62 g/mol
• Exact Mass: 472.26
• IUPAC Name: 2-[4-[4-[4-[(E)-4-(4-ethylphenyl)but-1-enyl]cyclohexyl]phenyl]-2,3-difluorophenyl]oxirane
• SMILES: CCc1ccc(CC/C=C/C2CCC(c3ccc(-c4ccc(C5CO5)c(F)c4F)cc3)CC2)cc1
• InChI: InChI=1S/C32H34F2O/c1-2-22-7-9-23(10-8-22)5-3-4-6-24-11-13-25(14-12-24)26-15-17-27(18-16-26)28-19-20-29(30-21-35-30)32(34)31(28)33/h4,6-10,15-20,24-25,30H,2-3,5,11-14,21H2,1H3/b6-4+
• InChIKey: AKJASVBSOIXSND-GQCTYLIASA-N
• XLogP: 8.73
• TPSA: 12.53 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	472.62
LogP ≤ 5	8.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[4-[(E)-4-(4-ethylphenyl)but-1-enyl]cyclohexyl]phenyl]-2,3-difluorophenyl]oxirane?

The IUPAC name of 2-[4-[4-[4-[(E)-4-(4-ethylphenyl)but-1-enyl]cyclohexyl]phenyl]-2,3-difluorophenyl]oxirane (CID 88861166) is 2-[4-[4-[4-[(E)-4-(4-ethylphenyl)but-1-enyl]cyclohexyl]phenyl]-2,3-difluorophenyl]oxirane.

What is the SMILES notation for 2-[4-[4-[4-[(E)-4-(4-ethylphenyl)but-1-enyl]cyclohexyl]phenyl]-2,3-difluorophenyl]oxirane?

The canonical SMILES for 2-[4-[4-[4-[(E)-4-(4-ethylphenyl)but-1-enyl]cyclohexyl]phenyl]-2,3-difluorophenyl]oxirane is CCc1ccc(CC/C=C/C2CCC(c3ccc(-c4ccc(C5CO5)c(F)c4F)cc3)CC2)cc1.

What is the InChIKey of 2-[4-[4-[4-[(E)-4-(4-ethylphenyl)but-1-enyl]cyclohexyl]phenyl]-2,3-difluorophenyl]oxirane?

The InChIKey is AKJASVBSOIXSND-GQCTYLIASA-N. The full InChI is InChI=1S/C32H34F2O/c1-2-22-7-9-23(10-8-22)5-3-4-6-24-11-13-25(14-12-24)26-15-17-27(18-16-26)28-19-20-29(30-21-35-30)32(34)31(28)33/h4,6-10,15-20,24-25,30H,2-3,5,11-14,21H2,1H3/b6-4+.

What are the key properties of 2-[4-[4-[4-[(E)-4-(4-ethylphenyl)but-1-enyl]cyclohexyl]phenyl]-2,3-difluorophenyl]oxirane?

2-[4-[4-[4-[(E)-4-(4-ethylphenyl)but-1-enyl]cyclohexyl]phenyl]-2,3-difluorophenyl]oxirane has a molecular weight of 472.62 g/mol, XLogP of 8.73, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[4-[4-[(E)-4-(4-ethylphenyl)but-1-enyl]cyclohexyl]phenyl]-2,3-difluorophenyl]oxirane is sourced from PubChem (CID 88861166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).