2-[4-[4-[[4-(3,4-difluorophenyl)cyclohexyl]oxy-difluoromethyl]-3,5-difluorophenyl]-3-fluorophenyl]-5-pentyl-1,3-dioxane

C34H35F7O3 — CID 59328937

About 2-[4-[4-[[4-(3,4-difluorophenyl)cyclohexyl]oxy-difluoromethyl]-3,5-difluorophenyl]-3-fluorophenyl]-5-pentyl-1,3-dioxane

2-[4-[4-[[4-(3,4-difluorophenyl)cyclohexyl]oxy-difluoromethyl]-3,5-difluorophenyl]-3-fluorophenyl]-5-pentyl-1,3-dioxane (PubChem CID 59328937) has the molecular formula C34H35F7O3 and a molecular weight of 624.64 g/mol. Its IUPAC name is 2-[4-[4-[[4-(3,4-difluorophenyl)cyclohexyl]oxy-difluoromethyl]-3,5-difluorophenyl]-3-fluorophenyl]-5-pentyl-1,3-dioxane.

Molecular Properties

• Compound Name: 2-[4-[4-[[4-(3,4-difluorophenyl)cyclohexyl]oxy-difluoromethyl]-3,5-difluorophenyl]-3-fluorophenyl]-5-pentyl-1,3-dioxane
• PubChem CID: 59328937
• Molecular Formula: C34H35F7O3
• Molecular Weight: 624.64 g/mol
• Exact Mass: 624.25
• IUPAC Name: 2-[4-[4-[[4-(3,4-difluorophenyl)cyclohexyl]oxy-difluoromethyl]-3,5-difluorophenyl]-3-fluorophenyl]-5-pentyl-1,3-dioxane
• SMILES: CCCCCC1COC(c2ccc(-c3cc(F)c(C(F)(F)OC4CCC(c5ccc(F)c(F)c5)CC4)c(F)c3)c(F)c2)OC1
• InChI: InChI=1S/C34H35F7O3/c1-2-3-4-5-20-18-42-33(43-19-20)23-8-12-26(28(36)15-23)24-16-30(38)32(31(39)17-24)34(40,41)44-25-10-6-21(7-11-25)22-9-13-27(35)29(37)14-22/h8-9,12-17,20-21,25,33H,2-7,10-11,18-19H2,1H3
• InChIKey: WNCCLMBCCZRAIC-UHFFFAOYSA-N
• XLogP: 10.08
• TPSA: 27.69 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	624.64
LogP ≤ 5	10.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[[4-(3,4-difluorophenyl)cyclohexyl]oxy-difluoromethyl]-3,5-difluorophenyl]-3-fluorophenyl]-5-pentyl-1,3-dioxane?

The IUPAC name of 2-[4-[4-[[4-(3,4-difluorophenyl)cyclohexyl]oxy-difluoromethyl]-3,5-difluorophenyl]-3-fluorophenyl]-5-pentyl-1,3-dioxane (CID 59328937) is 2-[4-[4-[[4-(3,4-difluorophenyl)cyclohexyl]oxy-difluoromethyl]-3,5-difluorophenyl]-3-fluorophenyl]-5-pentyl-1,3-dioxane.

What is the SMILES notation for 2-[4-[4-[[4-(3,4-difluorophenyl)cyclohexyl]oxy-difluoromethyl]-3,5-difluorophenyl]-3-fluorophenyl]-5-pentyl-1,3-dioxane?

The canonical SMILES for 2-[4-[4-[[4-(3,4-difluorophenyl)cyclohexyl]oxy-difluoromethyl]-3,5-difluorophenyl]-3-fluorophenyl]-5-pentyl-1,3-dioxane is CCCCCC1COC(c2ccc(-c3cc(F)c(C(F)(F)OC4CCC(c5ccc(F)c(F)c5)CC4)c(F)c3)c(F)c2)OC1.

What is the InChIKey of 2-[4-[4-[[4-(3,4-difluorophenyl)cyclohexyl]oxy-difluoromethyl]-3,5-difluorophenyl]-3-fluorophenyl]-5-pentyl-1,3-dioxane?

The InChIKey is WNCCLMBCCZRAIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35F7O3/c1-2-3-4-5-20-18-42-33(43-19-20)23-8-12-26(28(36)15-23)24-16-30(38)32(31(39)17-24)34(40,41)44-25-10-6-21(7-11-25)22-9-13-27(35)29(37)14-22/h8-9,12-17,20-21,25,33H,2-7,10-11,18-19H2,1H3.

What are the key properties of 2-[4-[4-[[4-(3,4-difluorophenyl)cyclohexyl]oxy-difluoromethyl]-3,5-difluorophenyl]-3-fluorophenyl]-5-pentyl-1,3-dioxane?

2-[4-[4-[[4-(3,4-difluorophenyl)cyclohexyl]oxy-difluoromethyl]-3,5-difluorophenyl]-3-fluorophenyl]-5-pentyl-1,3-dioxane has a molecular weight of 624.64 g/mol, XLogP of 10.08, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[4-[[4-(3,4-difluorophenyl)cyclohexyl]oxy-difluoromethyl]-3,5-difluorophenyl]-3-fluorophenyl]-5-pentyl-1,3-dioxane is sourced from PubChem (CID 59328937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).