2-[4-[chloro(difluoro)methyl]-3,5-difluorophenyl]-5-[2-[4-[(E)-pent-3-enyl]cyclohexyl]ethyl]-1,3-dioxane

C24H31ClF4O2 — CID 20653916

About 2-[4-[chloro(difluoro)methyl]-3,5-difluorophenyl]-5-[2-[4-[(E)-pent-3-enyl]cyclohexyl]ethyl]-1,3-dioxane

2-[4-[chloro(difluoro)methyl]-3,5-difluorophenyl]-5-[2-[4-[(E)-pent-3-enyl]cyclohexyl]ethyl]-1,3-dioxane (PubChem CID 20653916) has the molecular formula C24H31ClF4O2 and a molecular weight of 462.96 g/mol. Its IUPAC name is 2-[4-[chloro(difluoro)methyl]-3,5-difluorophenyl]-5-[2-[4-[(E)-pent-3-enyl]cyclohexyl]ethyl]-1,3-dioxane.

Molecular Properties

• Compound Name: 2-[4-[chloro(difluoro)methyl]-3,5-difluorophenyl]-5-[2-[4-[(E)-pent-3-enyl]cyclohexyl]ethyl]-1,3-dioxane
• PubChem CID: 20653916
• Molecular Formula: C24H31ClF4O2
• Molecular Weight: 462.96 g/mol
• Exact Mass: 462.19
• IUPAC Name: 2-[4-[chloro(difluoro)methyl]-3,5-difluorophenyl]-5-[2-[4-[(E)-pent-3-enyl]cyclohexyl]ethyl]-1,3-dioxane
• SMILES: C/C=C/CCC1CCC(CCC2COC(c3cc(F)c(C(F)(F)Cl)c(F)c3)OC2)CC1
• InChI: InChI=1S/C24H31ClF4O2/c1-2-3-4-5-16-6-8-17(9-7-16)10-11-18-14-30-23(31-15-18)19-12-20(26)22(21(27)13-19)24(25,28)29/h2-3,12-13,16-18,23H,4-11,14-15H2,1H3/b3-2+
• InChIKey: VQRWDTWKKQSCMQ-NSCUHMNNSA-N
• XLogP: 7.86
• TPSA: 18.46 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	462.96
LogP ≤ 5	7.86
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[chloro(difluoro)methyl]-3,5-difluorophenyl]-5-[2-[4-[(E)-pent-3-enyl]cyclohexyl]ethyl]-1,3-dioxane?

The IUPAC name of 2-[4-[chloro(difluoro)methyl]-3,5-difluorophenyl]-5-[2-[4-[(E)-pent-3-enyl]cyclohexyl]ethyl]-1,3-dioxane (CID 20653916) is 2-[4-[chloro(difluoro)methyl]-3,5-difluorophenyl]-5-[2-[4-[(E)-pent-3-enyl]cyclohexyl]ethyl]-1,3-dioxane.

What is the SMILES notation for 2-[4-[chloro(difluoro)methyl]-3,5-difluorophenyl]-5-[2-[4-[(E)-pent-3-enyl]cyclohexyl]ethyl]-1,3-dioxane?

The canonical SMILES for 2-[4-[chloro(difluoro)methyl]-3,5-difluorophenyl]-5-[2-[4-[(E)-pent-3-enyl]cyclohexyl]ethyl]-1,3-dioxane is C/C=C/CCC1CCC(CCC2COC(c3cc(F)c(C(F)(F)Cl)c(F)c3)OC2)CC1.

What is the InChIKey of 2-[4-[chloro(difluoro)methyl]-3,5-difluorophenyl]-5-[2-[4-[(E)-pent-3-enyl]cyclohexyl]ethyl]-1,3-dioxane?

The InChIKey is VQRWDTWKKQSCMQ-NSCUHMNNSA-N. The full InChI is InChI=1S/C24H31ClF4O2/c1-2-3-4-5-16-6-8-17(9-7-16)10-11-18-14-30-23(31-15-18)19-12-20(26)22(21(27)13-19)24(25,28)29/h2-3,12-13,16-18,23H,4-11,14-15H2,1H3/b3-2+.

What are the key properties of 2-[4-[chloro(difluoro)methyl]-3,5-difluorophenyl]-5-[2-[4-[(E)-pent-3-enyl]cyclohexyl]ethyl]-1,3-dioxane?

2-[4-[chloro(difluoro)methyl]-3,5-difluorophenyl]-5-[2-[4-[(E)-pent-3-enyl]cyclohexyl]ethyl]-1,3-dioxane has a molecular weight of 462.96 g/mol, XLogP of 7.86, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[chloro(difluoro)methyl]-3,5-difluorophenyl]-5-[2-[4-[(E)-pent-3-enyl]cyclohexyl]ethyl]-1,3-dioxane is sourced from PubChem (CID 20653916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).