1-ethoxy-4-[4-[4-(4-ethyl-2,3-difluorophenyl)cyclohexylidene]cyclohexyl]-2,3-difluorobenzene

C28H32F4O — CID 126501946

About 1-ethoxy-4-[4-[4-(4-ethyl-2,3-difluorophenyl)cyclohexylidene]cyclohexyl]-2,3-difluorobenzene

1-ethoxy-4-[4-[4-(4-ethyl-2,3-difluorophenyl)cyclohexylidene]cyclohexyl]-2,3-difluorobenzene (PubChem CID 126501946) has the molecular formula C28H32F4O and a molecular weight of 460.56 g/mol. Its IUPAC name is 1-ethoxy-4-[4-[4-(4-ethyl-2,3-difluorophenyl)cyclohexylidene]cyclohexyl]-2,3-difluorobenzene.

Molecular Properties

• Compound Name: 1-ethoxy-4-[4-[4-(4-ethyl-2,3-difluorophenyl)cyclohexylidene]cyclohexyl]-2,3-difluorobenzene
• PubChem CID: 126501946
• Molecular Formula: C28H32F4O
• Molecular Weight: 460.56 g/mol
• Exact Mass: 460.24
• IUPAC Name: 1-ethoxy-4-[4-[4-(4-ethyl-2,3-difluorophenyl)cyclohexylidene]cyclohexyl]-2,3-difluorobenzene
• SMILES: CCOc1ccc(C2CCC(=C3CCC(c4ccc(CC)c(F)c4F)CC3)CC2)c(F)c1F
• InChI: InChI=1S/C28H32F4O/c1-3-17-13-14-22(26(30)25(17)29)20-9-5-18(6-10-20)19-7-11-21(12-8-19)23-15-16-24(33-4-2)28(32)27(23)31/h13-16,20-21H,3-12H2,1-2H3/b19-18-
• InChIKey: YEBNRUVXPPFQGC-HNENSFHCSA-N
• XLogP: 8.52
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	460.56
LogP ≤ 5	8.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-ethoxy-4-[4-[4-(4-ethyl-2,3-difluorophenyl)cyclohexylidene]cyclohexyl]-2,3-difluorobenzene?

The IUPAC name of 1-ethoxy-4-[4-[4-(4-ethyl-2,3-difluorophenyl)cyclohexylidene]cyclohexyl]-2,3-difluorobenzene (CID 126501946) is 1-ethoxy-4-[4-[4-(4-ethyl-2,3-difluorophenyl)cyclohexylidene]cyclohexyl]-2,3-difluorobenzene.

What is the SMILES notation for 1-ethoxy-4-[4-[4-(4-ethyl-2,3-difluorophenyl)cyclohexylidene]cyclohexyl]-2,3-difluorobenzene?

The canonical SMILES for 1-ethoxy-4-[4-[4-(4-ethyl-2,3-difluorophenyl)cyclohexylidene]cyclohexyl]-2,3-difluorobenzene is CCOc1ccc(C2CCC(=C3CCC(c4ccc(CC)c(F)c4F)CC3)CC2)c(F)c1F.

What is the InChIKey of 1-ethoxy-4-[4-[4-(4-ethyl-2,3-difluorophenyl)cyclohexylidene]cyclohexyl]-2,3-difluorobenzene?

The InChIKey is YEBNRUVXPPFQGC-HNENSFHCSA-N. The full InChI is InChI=1S/C28H32F4O/c1-3-17-13-14-22(26(30)25(17)29)20-9-5-18(6-10-20)19-7-11-21(12-8-19)23-15-16-24(33-4-2)28(32)27(23)31/h13-16,20-21H,3-12H2,1-2H3/b19-18-.

What are the key properties of 1-ethoxy-4-[4-[4-(4-ethyl-2,3-difluorophenyl)cyclohexylidene]cyclohexyl]-2,3-difluorobenzene?

1-ethoxy-4-[4-[4-(4-ethyl-2,3-difluorophenyl)cyclohexylidene]cyclohexyl]-2,3-difluorobenzene has a molecular weight of 460.56 g/mol, XLogP of 8.52, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethoxy-4-[4-[4-(4-ethyl-2,3-difluorophenyl)cyclohexylidene]cyclohexyl]-2,3-difluorobenzene is sourced from PubChem (CID 126501946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).