2-[4-[3,3-difluoro-3-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]prop-1-enyl]phenyl]-5-(4-pentylcyclohexyl)-1,3-dioxane

C36H38F6O3 — CID 76660488

About 2-[4-[3,3-difluoro-3-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]prop-1-enyl]phenyl]-5-(4-pentylcyclohexyl)-1,3-dioxane

2-[4-[3,3-difluoro-3-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]prop-1-enyl]phenyl]-5-(4-pentylcyclohexyl)-1,3-dioxane (PubChem CID 76660488) has the molecular formula C36H38F6O3 and a molecular weight of 632.69 g/mol. Its IUPAC name is 2-[4-[3,3-difluoro-3-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]prop-1-enyl]phenyl]-5-(4-pentylcyclohexyl)-1,3-dioxane.

Molecular Properties

• Compound Name: 2-[4-[3,3-difluoro-3-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]prop-1-enyl]phenyl]-5-(4-pentylcyclohexyl)-1,3-dioxane
• PubChem CID: 76660488
• Molecular Formula: C36H38F6O3
• Molecular Weight: 632.69 g/mol
• Exact Mass: 632.27
• IUPAC Name: 2-[4-[3,3-difluoro-3-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]prop-1-enyl]phenyl]-5-(4-pentylcyclohexyl)-1,3-dioxane
• SMILES: CCCCCC1CCC(C2COC(c3ccc(C=CC(F)(F)Oc4ccc(-c5cc(F)c(F)c(F)c5)c(F)c4)cc3)OC2)CC1
• InChI: InChI=1S/C36H38F6O3/c1-2-3-4-5-23-6-10-25(11-7-23)28-21-43-35(44-22-28)26-12-8-24(9-13-26)16-17-36(41,42)45-29-14-15-30(31(37)20-29)27-18-32(38)34(40)33(39)19-27/h8-9,12-20,23,25,28,35H,2-7,10-11,21-22H2,1H3
• InChIKey: PEESBWOPNNORCO-UHFFFAOYSA-N
• XLogP: 10.64
• TPSA: 27.69 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	632.69
LogP ≤ 5	10.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

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-[3,3-difluoro-3-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]prop-1-enyl]phenyl]-5-(4-pentylcyclohexyl)-1,3-dioxane?

The IUPAC name of 2-[4-[3,3-difluoro-3-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]prop-1-enyl]phenyl]-5-(4-pentylcyclohexyl)-1,3-dioxane (CID 76660488) is 2-[4-[3,3-difluoro-3-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]prop-1-enyl]phenyl]-5-(4-pentylcyclohexyl)-1,3-dioxane.

What is the SMILES notation for 2-[4-[3,3-difluoro-3-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]prop-1-enyl]phenyl]-5-(4-pentylcyclohexyl)-1,3-dioxane?

The canonical SMILES for 2-[4-[3,3-difluoro-3-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]prop-1-enyl]phenyl]-5-(4-pentylcyclohexyl)-1,3-dioxane is CCCCCC1CCC(C2COC(c3ccc(C=CC(F)(F)Oc4ccc(-c5cc(F)c(F)c(F)c5)c(F)c4)cc3)OC2)CC1.

What is the InChIKey of 2-[4-[3,3-difluoro-3-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]prop-1-enyl]phenyl]-5-(4-pentylcyclohexyl)-1,3-dioxane?

The InChIKey is PEESBWOPNNORCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H38F6O3/c1-2-3-4-5-23-6-10-25(11-7-23)28-21-43-35(44-22-28)26-12-8-24(9-13-26)16-17-36(41,42)45-29-14-15-30(31(37)20-29)27-18-32(38)34(40)33(39)19-27/h8-9,12-20,23,25,28,35H,2-7,10-11,21-22H2,1H3.

What are the key properties of 2-[4-[3,3-difluoro-3-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]prop-1-enyl]phenyl]-5-(4-pentylcyclohexyl)-1,3-dioxane?

2-[4-[3,3-difluoro-3-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]prop-1-enyl]phenyl]-5-(4-pentylcyclohexyl)-1,3-dioxane has a molecular weight of 632.69 g/mol, XLogP of 10.64, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[3,3-difluoro-3-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]prop-1-enyl]phenyl]-5-(4-pentylcyclohexyl)-1,3-dioxane is sourced from PubChem (CID 76660488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).