5-(4-but-3-enylcyclohexyl)-2-[4-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-3,5-difluorophenyl]-1,3-dioxane

C33H30F8O3 — CID 59330021

About 5-(4-but-3-enylcyclohexyl)-2-[4-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-3,5-difluorophenyl]-1,3-dioxane

5-(4-but-3-enylcyclohexyl)-2-[4-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-3,5-difluorophenyl]-1,3-dioxane (PubChem CID 59330021) has the molecular formula C33H30F8O3 and a molecular weight of 626.58 g/mol. Its IUPAC name is 5-(4-but-3-enylcyclohexyl)-2-[4-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-3,5-difluorophenyl]-1,3-dioxane.

Molecular Properties

• Compound Name: 5-(4-but-3-enylcyclohexyl)-2-[4-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-3,5-difluorophenyl]-1,3-dioxane
• PubChem CID: 59330021
• Molecular Formula: C33H30F8O3
• Molecular Weight: 626.58 g/mol
• Exact Mass: 626.21
• IUPAC Name: 5-(4-but-3-enylcyclohexyl)-2-[4-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-3,5-difluorophenyl]-1,3-dioxane
• SMILES: C=CCCC1CCC(C2COC(c3cc(F)c(C(F)(F)Oc4ccc(-c5cc(F)c(F)c(F)c5)c(F)c4)c(F)c3)OC2)CC1
• InChI: InChI=1S/C33H30F8O3/c1-2-3-4-18-5-7-19(8-6-18)22-16-42-32(43-17-22)21-13-26(35)30(27(36)14-21)33(40,41)44-23-9-10-24(25(34)15-23)20-11-28(37)31(39)29(38)12-20/h2,9-15,18-19,22,32H,1,3-8,16-17H2
• InChIKey: HYVMPRUPJYMYJH-UHFFFAOYSA-N
• XLogP: 9.75
• TPSA: 27.69 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	626.58
LogP ≤ 5	9.75
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-(4-but-3-enylcyclohexyl)-2-[4-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-3,5-difluorophenyl]-1,3-dioxane?

The IUPAC name of 5-(4-but-3-enylcyclohexyl)-2-[4-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-3,5-difluorophenyl]-1,3-dioxane (CID 59330021) is 5-(4-but-3-enylcyclohexyl)-2-[4-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-3,5-difluorophenyl]-1,3-dioxane.

What is the SMILES notation for 5-(4-but-3-enylcyclohexyl)-2-[4-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-3,5-difluorophenyl]-1,3-dioxane?

The canonical SMILES for 5-(4-but-3-enylcyclohexyl)-2-[4-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-3,5-difluorophenyl]-1,3-dioxane is C=CCCC1CCC(C2COC(c3cc(F)c(C(F)(F)Oc4ccc(-c5cc(F)c(F)c(F)c5)c(F)c4)c(F)c3)OC2)CC1.

What is the InChIKey of 5-(4-but-3-enylcyclohexyl)-2-[4-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-3,5-difluorophenyl]-1,3-dioxane?

The InChIKey is HYVMPRUPJYMYJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30F8O3/c1-2-3-4-18-5-7-19(8-6-18)22-16-42-32(43-17-22)21-13-26(35)30(27(36)14-21)33(40,41)44-23-9-10-24(25(34)15-23)20-11-28(37)31(39)29(38)12-20/h2,9-15,18-19,22,32H,1,3-8,16-17H2.

What are the key properties of 5-(4-but-3-enylcyclohexyl)-2-[4-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-3,5-difluorophenyl]-1,3-dioxane?

5-(4-but-3-enylcyclohexyl)-2-[4-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-3,5-difluorophenyl]-1,3-dioxane has a molecular weight of 626.58 g/mol, XLogP of 9.75, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(4-but-3-enylcyclohexyl)-2-[4-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-3,5-difluorophenyl]-1,3-dioxane is sourced from PubChem (CID 59330021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).