1-[4-[4-[4-[(2,3-difluoro-4-pent-4-ynoxyphenyl)methoxy]cyclohexyl]-2,3-difluorophenyl]phenyl]butan-1-ol

C34H36F4O3 — CID 88953654

About 1-[4-[4-[4-[(2,3-difluoro-4-pent-4-ynoxyphenyl)methoxy]cyclohexyl]-2,3-difluorophenyl]phenyl]butan-1-ol

1-[4-[4-[4-[(2,3-difluoro-4-pent-4-ynoxyphenyl)methoxy]cyclohexyl]-2,3-difluorophenyl]phenyl]butan-1-ol (PubChem CID 88953654) has the molecular formula C34H36F4O3 and a molecular weight of 568.65 g/mol. Its IUPAC name is 1-[4-[4-[4-[(2,3-difluoro-4-pent-4-ynoxyphenyl)methoxy]cyclohexyl]-2,3-difluorophenyl]phenyl]butan-1-ol.

Molecular Properties

• Compound Name: 1-[4-[4-[4-[(2,3-difluoro-4-pent-4-ynoxyphenyl)methoxy]cyclohexyl]-2,3-difluorophenyl]phenyl]butan-1-ol
• PubChem CID: 88953654
• Molecular Formula: C34H36F4O3
• Molecular Weight: 568.65 g/mol
• Exact Mass: 568.26
• IUPAC Name: 1-[4-[4-[4-[(2,3-difluoro-4-pent-4-ynoxyphenyl)methoxy]cyclohexyl]-2,3-difluorophenyl]phenyl]butan-1-ol
• SMILES: C#CCCCOc1ccc(COC2CCC(c3ccc(-c4ccc(C(O)CCC)cc4)c(F)c3F)CC2)c(F)c1F
• InChI: InChI=1S/C34H36F4O3/c1-3-5-6-20-40-30-19-14-25(31(35)34(30)38)21-41-26-15-12-23(13-16-26)28-18-17-27(32(36)33(28)37)22-8-10-24(11-9-22)29(39)7-4-2/h1,8-11,14,17-19,23,26,29,39H,4-7,12-13,15-16,20-21H2,2H3
• InChIKey: FPDFZOMKRLAIFH-UHFFFAOYSA-N
• XLogP: 8.78
• TPSA: 38.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.65
LogP ≤ 5	8.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[4-[(2,3-difluoro-4-pent-4-ynoxyphenyl)methoxy]cyclohexyl]-2,3-difluorophenyl]phenyl]butan-1-ol?

The IUPAC name of 1-[4-[4-[4-[(2,3-difluoro-4-pent-4-ynoxyphenyl)methoxy]cyclohexyl]-2,3-difluorophenyl]phenyl]butan-1-ol (CID 88953654) is 1-[4-[4-[4-[(2,3-difluoro-4-pent-4-ynoxyphenyl)methoxy]cyclohexyl]-2,3-difluorophenyl]phenyl]butan-1-ol.

What is the SMILES notation for 1-[4-[4-[4-[(2,3-difluoro-4-pent-4-ynoxyphenyl)methoxy]cyclohexyl]-2,3-difluorophenyl]phenyl]butan-1-ol?

The canonical SMILES for 1-[4-[4-[4-[(2,3-difluoro-4-pent-4-ynoxyphenyl)methoxy]cyclohexyl]-2,3-difluorophenyl]phenyl]butan-1-ol is C#CCCCOc1ccc(COC2CCC(c3ccc(-c4ccc(C(O)CCC)cc4)c(F)c3F)CC2)c(F)c1F.

What is the InChIKey of 1-[4-[4-[4-[(2,3-difluoro-4-pent-4-ynoxyphenyl)methoxy]cyclohexyl]-2,3-difluorophenyl]phenyl]butan-1-ol?

The InChIKey is FPDFZOMKRLAIFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36F4O3/c1-3-5-6-20-40-30-19-14-25(31(35)34(30)38)21-41-26-15-12-23(13-16-26)28-18-17-27(32(36)33(28)37)22-8-10-24(11-9-22)29(39)7-4-2/h1,8-11,14,17-19,23,26,29,39H,4-7,12-13,15-16,20-21H2,2H3.

What are the key properties of 1-[4-[4-[4-[(2,3-difluoro-4-pent-4-ynoxyphenyl)methoxy]cyclohexyl]-2,3-difluorophenyl]phenyl]butan-1-ol?

1-[4-[4-[4-[(2,3-difluoro-4-pent-4-ynoxyphenyl)methoxy]cyclohexyl]-2,3-difluorophenyl]phenyl]butan-1-ol has a molecular weight of 568.65 g/mol, XLogP of 8.78, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4-[4-[(2,3-difluoro-4-pent-4-ynoxyphenyl)methoxy]cyclohexyl]-2,3-difluorophenyl]phenyl]butan-1-ol is sourced from PubChem (CID 88953654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).