1-[4-[2-[4-(4-ethoxy-2,3-difluorophenyl)cyclohexyl]ethynyl]-2-fluorophenyl]butan-1-ol

C26H29F3O2 — CID 70961310

About 1-[4-[2-[4-(4-ethoxy-2,3-difluorophenyl)cyclohexyl]ethynyl]-2-fluorophenyl]butan-1-ol

1-[4-[2-[4-(4-ethoxy-2,3-difluorophenyl)cyclohexyl]ethynyl]-2-fluorophenyl]butan-1-ol (PubChem CID 70961310) has the molecular formula C26H29F3O2 and a molecular weight of 430.51 g/mol. Its IUPAC name is 1-[4-[2-[4-(4-ethoxy-2,3-difluorophenyl)cyclohexyl]ethynyl]-2-fluorophenyl]butan-1-ol.

Molecular Properties

• Compound Name: 1-[4-[2-[4-(4-ethoxy-2,3-difluorophenyl)cyclohexyl]ethynyl]-2-fluorophenyl]butan-1-ol
• PubChem CID: 70961310
• Molecular Formula: C26H29F3O2
• Molecular Weight: 430.51 g/mol
• Exact Mass: 430.21
• IUPAC Name: 1-[4-[2-[4-(4-ethoxy-2,3-difluorophenyl)cyclohexyl]ethynyl]-2-fluorophenyl]butan-1-ol
• SMILES: CCCC(O)c1ccc(C#CC2CCC(c3ccc(OCC)c(F)c3F)CC2)cc1F
• InChI: InChI=1S/C26H29F3O2/c1-3-5-23(30)21-13-10-18(16-22(21)27)7-6-17-8-11-19(12-9-17)20-14-15-24(31-4-2)26(29)25(20)28/h10,13-17,19,23,30H,3-5,8-9,11-12H2,1-2H3
• InChIKey: JRJOBJABUMQMPV-UHFFFAOYSA-N
• XLogP: 6.66
• TPSA: 29.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	430.51
LogP ≤ 5	6.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[4-(4-ethoxy-2,3-difluorophenyl)cyclohexyl]ethynyl]-2-fluorophenyl]butan-1-ol?

The IUPAC name of 1-[4-[2-[4-(4-ethoxy-2,3-difluorophenyl)cyclohexyl]ethynyl]-2-fluorophenyl]butan-1-ol (CID 70961310) is 1-[4-[2-[4-(4-ethoxy-2,3-difluorophenyl)cyclohexyl]ethynyl]-2-fluorophenyl]butan-1-ol.

What is the SMILES notation for 1-[4-[2-[4-(4-ethoxy-2,3-difluorophenyl)cyclohexyl]ethynyl]-2-fluorophenyl]butan-1-ol?

The canonical SMILES for 1-[4-[2-[4-(4-ethoxy-2,3-difluorophenyl)cyclohexyl]ethynyl]-2-fluorophenyl]butan-1-ol is CCCC(O)c1ccc(C#CC2CCC(c3ccc(OCC)c(F)c3F)CC2)cc1F.

What is the InChIKey of 1-[4-[2-[4-(4-ethoxy-2,3-difluorophenyl)cyclohexyl]ethynyl]-2-fluorophenyl]butan-1-ol?

The InChIKey is JRJOBJABUMQMPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29F3O2/c1-3-5-23(30)21-13-10-18(16-22(21)27)7-6-17-8-11-19(12-9-17)20-14-15-24(31-4-2)26(29)25(20)28/h10,13-17,19,23,30H,3-5,8-9,11-12H2,1-2H3.

What are the key properties of 1-[4-[2-[4-(4-ethoxy-2,3-difluorophenyl)cyclohexyl]ethynyl]-2-fluorophenyl]butan-1-ol?

1-[4-[2-[4-(4-ethoxy-2,3-difluorophenyl)cyclohexyl]ethynyl]-2-fluorophenyl]butan-1-ol has a molecular weight of 430.51 g/mol, XLogP of 6.66, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[2-[4-(4-ethoxy-2,3-difluorophenyl)cyclohexyl]ethynyl]-2-fluorophenyl]butan-1-ol is sourced from PubChem (CID 70961310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).