2-[4-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]cyclohex-3-en-1-yl]-5-propyl-1,3-dioxane;heptane

C32H42F4O2 — CID 156564860

About 2-[4-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]cyclohex-3-en-1-yl]-5-propyl-1,3-dioxane;heptane

2-[4-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]cyclohex-3-en-1-yl]-5-propyl-1,3-dioxane;heptane (PubChem CID 156564860) has the molecular formula C32H42F4O2 and a molecular weight of 534.68 g/mol. Its IUPAC name is 2-[4-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]cyclohex-3-en-1-yl]-5-propyl-1,3-dioxane;heptane.

Molecular Properties

• Compound Name: 2-[4-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]cyclohex-3-en-1-yl]-5-propyl-1,3-dioxane;heptane
• PubChem CID: 156564860
• Molecular Formula: C32H42F4O2
• Molecular Weight: 534.68 g/mol
• Exact Mass: 534.31
• IUPAC Name: 2-[4-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]cyclohex-3-en-1-yl]-5-propyl-1,3-dioxane;heptane
• SMILES: CCCC1COC(C2CC=C(c3ccc(-c4cc(F)c(F)c(F)c4)c(F)c3)CC2)OC1.CCCCCCC
• InChI: InChI=1S/C25H26F4O2.C7H16/c1-2-3-15-13-30-25(31-14-15)17-6-4-16(5-7-17)18-8-9-20(21(26)10-18)19-11-22(27)24(29)23(28)12-19;1-3-5-7-6-4-2/h4,8-12,15,17,25H,2-3,5-7,13-14H2,1H3;3-7H2,1-2H3
• InChIKey: YZPHVUJSARIRIM-UHFFFAOYSA-N
• XLogP: 9.86
• TPSA: 18.46 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.68
LogP ≤ 5	9.86
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

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-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]cyclohex-3-en-1-yl]-5-propyl-1,3-dioxane;heptane?

The IUPAC name of 2-[4-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]cyclohex-3-en-1-yl]-5-propyl-1,3-dioxane;heptane (CID 156564860) is 2-[4-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]cyclohex-3-en-1-yl]-5-propyl-1,3-dioxane;heptane.

What is the SMILES notation for 2-[4-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]cyclohex-3-en-1-yl]-5-propyl-1,3-dioxane;heptane?

The canonical SMILES for 2-[4-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]cyclohex-3-en-1-yl]-5-propyl-1,3-dioxane;heptane is CCCC1COC(C2CC=C(c3ccc(-c4cc(F)c(F)c(F)c4)c(F)c3)CC2)OC1.CCCCCCC.

What is the InChIKey of 2-[4-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]cyclohex-3-en-1-yl]-5-propyl-1,3-dioxane;heptane?

The InChIKey is YZPHVUJSARIRIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F4O2.C7H16/c1-2-3-15-13-30-25(31-14-15)17-6-4-16(5-7-17)18-8-9-20(21(26)10-18)19-11-22(27)24(29)23(28)12-19;1-3-5-7-6-4-2/h4,8-12,15,17,25H,2-3,5-7,13-14H2,1H3;3-7H2,1-2H3.

What are the key properties of 2-[4-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]cyclohex-3-en-1-yl]-5-propyl-1,3-dioxane;heptane?

2-[4-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]cyclohex-3-en-1-yl]-5-propyl-1,3-dioxane;heptane has a molecular weight of 534.68 g/mol, XLogP of 9.86, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]cyclohex-3-en-1-yl]-5-propyl-1,3-dioxane;heptane is sourced from PubChem (CID 156564860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).