4-[4-[[2,6-difluoro-4-[5-(4-pentylcyclohexyl)-1,3-dioxan-2-yl]phenyl]-difluoromethoxy]-2-fluorophenyl]-2,6-difluorobenzonitrile

C35H34F7NO3 — CID 59328207

About 4-[4-[[2,6-difluoro-4-[5-(4-pentylcyclohexyl)-1,3-dioxan-2-yl]phenyl]-difluoromethoxy]-2-fluorophenyl]-2,6-difluorobenzonitrile

4-[4-[[2,6-difluoro-4-[5-(4-pentylcyclohexyl)-1,3-dioxan-2-yl]phenyl]-difluoromethoxy]-2-fluorophenyl]-2,6-difluorobenzonitrile (PubChem CID 59328207) has the molecular formula C35H34F7NO3 and a molecular weight of 649.65 g/mol. Its IUPAC name is 4-[4-[[2,6-difluoro-4-[5-(4-pentylcyclohexyl)-1,3-dioxan-2-yl]phenyl]-difluoromethoxy]-2-fluorophenyl]-2,6-difluorobenzonitrile.

Molecular Properties

• Compound Name: 4-[4-[[2,6-difluoro-4-[5-(4-pentylcyclohexyl)-1,3-dioxan-2-yl]phenyl]-difluoromethoxy]-2-fluorophenyl]-2,6-difluorobenzonitrile
• PubChem CID: 59328207
• Molecular Formula: C35H34F7NO3
• Molecular Weight: 649.65 g/mol
• Exact Mass: 649.24
• IUPAC Name: 4-[4-[[2,6-difluoro-4-[5-(4-pentylcyclohexyl)-1,3-dioxan-2-yl]phenyl]-difluoromethoxy]-2-fluorophenyl]-2,6-difluorobenzonitrile
• SMILES: CCCCCC1CCC(C2COC(c3cc(F)c(C(F)(F)Oc4ccc(-c5cc(F)c(C#N)c(F)c5)c(F)c4)c(F)c3)OC2)CC1
• InChI: InChI=1S/C35H34F7NO3/c1-2-3-4-5-20-6-8-21(9-7-20)24-18-44-34(45-19-24)23-14-31(39)33(32(40)15-23)35(41,42)46-25-10-11-26(30(38)16-25)22-12-28(36)27(17-43)29(37)13-22/h10-16,20-21,24,34H,2-9,18-19H2,1H3
• InChIKey: LIWJWHPOQUXLEI-UHFFFAOYSA-N
• XLogP: 10.10
• TPSA: 51.48 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	649.65
LogP ≤ 5	10.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[2,6-difluoro-4-[5-(4-pentylcyclohexyl)-1,3-dioxan-2-yl]phenyl]-difluoromethoxy]-2-fluorophenyl]-2,6-difluorobenzonitrile?

The IUPAC name of 4-[4-[[2,6-difluoro-4-[5-(4-pentylcyclohexyl)-1,3-dioxan-2-yl]phenyl]-difluoromethoxy]-2-fluorophenyl]-2,6-difluorobenzonitrile (CID 59328207) is 4-[4-[[2,6-difluoro-4-[5-(4-pentylcyclohexyl)-1,3-dioxan-2-yl]phenyl]-difluoromethoxy]-2-fluorophenyl]-2,6-difluorobenzonitrile.

What is the SMILES notation for 4-[4-[[2,6-difluoro-4-[5-(4-pentylcyclohexyl)-1,3-dioxan-2-yl]phenyl]-difluoromethoxy]-2-fluorophenyl]-2,6-difluorobenzonitrile?

The canonical SMILES for 4-[4-[[2,6-difluoro-4-[5-(4-pentylcyclohexyl)-1,3-dioxan-2-yl]phenyl]-difluoromethoxy]-2-fluorophenyl]-2,6-difluorobenzonitrile is CCCCCC1CCC(C2COC(c3cc(F)c(C(F)(F)Oc4ccc(-c5cc(F)c(C#N)c(F)c5)c(F)c4)c(F)c3)OC2)CC1.

What is the InChIKey of 4-[4-[[2,6-difluoro-4-[5-(4-pentylcyclohexyl)-1,3-dioxan-2-yl]phenyl]-difluoromethoxy]-2-fluorophenyl]-2,6-difluorobenzonitrile?

The InChIKey is LIWJWHPOQUXLEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H34F7NO3/c1-2-3-4-5-20-6-8-21(9-7-20)24-18-44-34(45-19-24)23-14-31(39)33(32(40)15-23)35(41,42)46-25-10-11-26(30(38)16-25)22-12-28(36)27(17-43)29(37)13-22/h10-16,20-21,24,34H,2-9,18-19H2,1H3.

What are the key properties of 4-[4-[[2,6-difluoro-4-[5-(4-pentylcyclohexyl)-1,3-dioxan-2-yl]phenyl]-difluoromethoxy]-2-fluorophenyl]-2,6-difluorobenzonitrile?

4-[4-[[2,6-difluoro-4-[5-(4-pentylcyclohexyl)-1,3-dioxan-2-yl]phenyl]-difluoromethoxy]-2-fluorophenyl]-2,6-difluorobenzonitrile has a molecular weight of 649.65 g/mol, XLogP of 10.10, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[[2,6-difluoro-4-[5-(4-pentylcyclohexyl)-1,3-dioxan-2-yl]phenyl]-difluoromethoxy]-2-fluorophenyl]-2,6-difluorobenzonitrile is sourced from PubChem (CID 59328207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).