1-but-3-enyl-4-[4-[4-(4-ethoxy-2,3-difluorophenyl)but-1-enyl]cyclohexyl]-2,3-difluorobenzene

C28H32F4O — CID 77417200

About 1-but-3-enyl-4-[4-[4-(4-ethoxy-2,3-difluorophenyl)but-1-enyl]cyclohexyl]-2,3-difluorobenzene

1-but-3-enyl-4-[4-[4-(4-ethoxy-2,3-difluorophenyl)but-1-enyl]cyclohexyl]-2,3-difluorobenzene (PubChem CID 77417200) has the molecular formula C28H32F4O and a molecular weight of 460.56 g/mol. Its IUPAC name is 1-but-3-enyl-4-[4-[4-(4-ethoxy-2,3-difluorophenyl)but-1-enyl]cyclohexyl]-2,3-difluorobenzene.

Molecular Properties

• Compound Name: 1-but-3-enyl-4-[4-[4-(4-ethoxy-2,3-difluorophenyl)but-1-enyl]cyclohexyl]-2,3-difluorobenzene
• PubChem CID: 77417200
• Molecular Formula: C28H32F4O
• Molecular Weight: 460.56 g/mol
• Exact Mass: 460.24
• IUPAC Name: 1-but-3-enyl-4-[4-[4-(4-ethoxy-2,3-difluorophenyl)but-1-enyl]cyclohexyl]-2,3-difluorobenzene
• SMILES: C=CCCc1ccc(C2CCC(C=CCCc3ccc(OCC)c(F)c3F)CC2)c(F)c1F
• InChI: InChI=1S/C28H32F4O/c1-3-5-9-21-15-17-23(27(31)25(21)29)20-13-11-19(12-14-20)8-6-7-10-22-16-18-24(33-4-2)28(32)26(22)30/h3,6,8,15-20H,1,4-5,7,9-14H2,2H3
• InChIKey: VDWSSZRTDPQKDL-UHFFFAOYSA-N
• XLogP: 8.22
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	460.56
LogP ≤ 5	8.22
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-but-3-enyl-4-[4-[4-(4-ethoxy-2,3-difluorophenyl)but-1-enyl]cyclohexyl]-2,3-difluorobenzene?

The IUPAC name of 1-but-3-enyl-4-[4-[4-(4-ethoxy-2,3-difluorophenyl)but-1-enyl]cyclohexyl]-2,3-difluorobenzene (CID 77417200) is 1-but-3-enyl-4-[4-[4-(4-ethoxy-2,3-difluorophenyl)but-1-enyl]cyclohexyl]-2,3-difluorobenzene.

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

The canonical SMILES for 1-but-3-enyl-4-[4-[4-(4-ethoxy-2,3-difluorophenyl)but-1-enyl]cyclohexyl]-2,3-difluorobenzene is C=CCCc1ccc(C2CCC(C=CCCc3ccc(OCC)c(F)c3F)CC2)c(F)c1F.

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

The InChIKey is VDWSSZRTDPQKDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32F4O/c1-3-5-9-21-15-17-23(27(31)25(21)29)20-13-11-19(12-14-20)8-6-7-10-22-16-18-24(33-4-2)28(32)26(22)30/h3,6,8,15-20H,1,4-5,7,9-14H2,2H3.

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

1-but-3-enyl-4-[4-[4-(4-ethoxy-2,3-difluorophenyl)but-1-enyl]cyclohexyl]-2,3-difluorobenzene has a molecular weight of 460.56 g/mol, XLogP of 8.22, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 1-but-3-enyl-4-[4-[4-(4-ethoxy-2,3-difluorophenyl)but-1-enyl]cyclohexyl]-2,3-difluorobenzene is sourced from PubChem (CID 77417200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).