2-[4-[4-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]phenyl]cyclohexyl]-5-methyl-5-pentyl-1,3-dioxan-2-ol

C35H38F6O4 — CID 126725216

About 2-[4-[4-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]phenyl]cyclohexyl]-5-methyl-5-pentyl-1,3-dioxan-2-ol

2-[4-[4-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]phenyl]cyclohexyl]-5-methyl-5-pentyl-1,3-dioxan-2-ol (PubChem CID 126725216) has the molecular formula C35H38F6O4 and a molecular weight of 636.67 g/mol. Its IUPAC name is 2-[4-[4-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]phenyl]cyclohexyl]-5-methyl-5-pentyl-1,3-dioxan-2-ol.

Molecular Properties

• Compound Name: 2-[4-[4-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]phenyl]cyclohexyl]-5-methyl-5-pentyl-1,3-dioxan-2-ol
• PubChem CID: 126725216
• Molecular Formula: C35H38F6O4
• Molecular Weight: 636.67 g/mol
• Exact Mass: 636.27
• IUPAC Name: 2-[4-[4-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]phenyl]cyclohexyl]-5-methyl-5-pentyl-1,3-dioxan-2-ol
• SMILES: CCCCCC1(C)COC(O)(C2CCC(c3ccc(C(F)(F)Oc4ccc(-c5cc(F)c(F)c(F)c5)c(F)c4)cc3)CC2)OC1
• InChI: InChI=1S/C35H38F6O4/c1-3-4-5-16-33(2)20-43-35(42,44-21-33)26-12-8-23(9-13-26)22-6-10-25(11-7-22)34(40,41)45-27-14-15-28(29(36)19-27)24-17-30(37)32(39)31(38)18-24/h6-7,10-11,14-15,17-19,23,26,42H,3-5,8-9,12-13,16,20-21H2,1-2H3
• InChIKey: SXKCAQRMPLWUQQ-UHFFFAOYSA-N
• XLogP: 9.59
• TPSA: 47.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	636.67
LogP ≤ 5	9.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]phenyl]cyclohexyl]-5-methyl-5-pentyl-1,3-dioxan-2-ol?

The IUPAC name of 2-[4-[4-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]phenyl]cyclohexyl]-5-methyl-5-pentyl-1,3-dioxan-2-ol (CID 126725216) is 2-[4-[4-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]phenyl]cyclohexyl]-5-methyl-5-pentyl-1,3-dioxan-2-ol.

What is the SMILES notation for 2-[4-[4-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]phenyl]cyclohexyl]-5-methyl-5-pentyl-1,3-dioxan-2-ol?

The canonical SMILES for 2-[4-[4-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]phenyl]cyclohexyl]-5-methyl-5-pentyl-1,3-dioxan-2-ol is CCCCCC1(C)COC(O)(C2CCC(c3ccc(C(F)(F)Oc4ccc(-c5cc(F)c(F)c(F)c5)c(F)c4)cc3)CC2)OC1.

What is the InChIKey of 2-[4-[4-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]phenyl]cyclohexyl]-5-methyl-5-pentyl-1,3-dioxan-2-ol?

The InChIKey is SXKCAQRMPLWUQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H38F6O4/c1-3-4-5-16-33(2)20-43-35(42,44-21-33)26-12-8-23(9-13-26)22-6-10-25(11-7-22)34(40,41)45-27-14-15-28(29(36)19-27)24-17-30(37)32(39)31(38)18-24/h6-7,10-11,14-15,17-19,23,26,42H,3-5,8-9,12-13,16,20-21H2,1-2H3.

What are the key properties of 2-[4-[4-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]phenyl]cyclohexyl]-5-methyl-5-pentyl-1,3-dioxan-2-ol?

2-[4-[4-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]phenyl]cyclohexyl]-5-methyl-5-pentyl-1,3-dioxan-2-ol has a molecular weight of 636.67 g/mol, XLogP of 9.59, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[4-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]phenyl]cyclohexyl]-5-methyl-5-pentyl-1,3-dioxan-2-ol is sourced from PubChem (CID 126725216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).