2-(4-ethoxy-2,3-difluorophenyl)-5-[4-[5-[(E)-prop-1-enyl]-1,3-dioxan-2-yl]cyclohexyl]-1,3-dioxane

C25H34F2O5 — CID 20621793

About 2-(4-ethoxy-2,3-difluorophenyl)-5-[4-[5-[(E)-prop-1-enyl]-1,3-dioxan-2-yl]cyclohexyl]-1,3-dioxane

2-(4-ethoxy-2,3-difluorophenyl)-5-[4-[5-[(E)-prop-1-enyl]-1,3-dioxan-2-yl]cyclohexyl]-1,3-dioxane (PubChem CID 20621793) has the molecular formula C25H34F2O5 and a molecular weight of 452.54 g/mol. Its IUPAC name is 2-(4-ethoxy-2,3-difluorophenyl)-5-[4-[5-[(E)-prop-1-enyl]-1,3-dioxan-2-yl]cyclohexyl]-1,3-dioxane.

Molecular Properties

• Compound Name: 2-(4-ethoxy-2,3-difluorophenyl)-5-[4-[5-[(E)-prop-1-enyl]-1,3-dioxan-2-yl]cyclohexyl]-1,3-dioxane
• PubChem CID: 20621793
• Molecular Formula: C25H34F2O5
• Molecular Weight: 452.54 g/mol
• Exact Mass: 452.24
• IUPAC Name: 2-(4-ethoxy-2,3-difluorophenyl)-5-[4-[5-[(E)-prop-1-enyl]-1,3-dioxan-2-yl]cyclohexyl]-1,3-dioxane
• SMILES: C/C=C/C1COC(C2CCC(C3COC(c4ccc(OCC)c(F)c4F)OC3)CC2)OC1
• InChI: InChI=1S/C25H34F2O5/c1-3-5-16-12-29-24(30-13-16)18-8-6-17(7-9-18)19-14-31-25(32-15-19)20-10-11-21(28-4-2)23(27)22(20)26/h3,5,10-11,16-19,24-25H,4,6-9,12-15H2,1-2H3/b5-3+
• InChIKey: STPDAZVJTTZEMH-HWKANZROSA-N
• XLogP: 5.40
• TPSA: 46.15 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	452.54
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(4-ethoxy-2,3-difluorophenyl)-5-[4-[5-[(E)-prop-1-enyl]-1,3-dioxan-2-yl]cyclohexyl]-1,3-dioxane?

The IUPAC name of 2-(4-ethoxy-2,3-difluorophenyl)-5-[4-[5-[(E)-prop-1-enyl]-1,3-dioxan-2-yl]cyclohexyl]-1,3-dioxane (CID 20621793) is 2-(4-ethoxy-2,3-difluorophenyl)-5-[4-[5-[(E)-prop-1-enyl]-1,3-dioxan-2-yl]cyclohexyl]-1,3-dioxane.

What is the SMILES notation for 2-(4-ethoxy-2,3-difluorophenyl)-5-[4-[5-[(E)-prop-1-enyl]-1,3-dioxan-2-yl]cyclohexyl]-1,3-dioxane?

The canonical SMILES for 2-(4-ethoxy-2,3-difluorophenyl)-5-[4-[5-[(E)-prop-1-enyl]-1,3-dioxan-2-yl]cyclohexyl]-1,3-dioxane is C/C=C/C1COC(C2CCC(C3COC(c4ccc(OCC)c(F)c4F)OC3)CC2)OC1.

What is the InChIKey of 2-(4-ethoxy-2,3-difluorophenyl)-5-[4-[5-[(E)-prop-1-enyl]-1,3-dioxan-2-yl]cyclohexyl]-1,3-dioxane?

The InChIKey is STPDAZVJTTZEMH-HWKANZROSA-N. The full InChI is InChI=1S/C25H34F2O5/c1-3-5-16-12-29-24(30-13-16)18-8-6-17(7-9-18)19-14-31-25(32-15-19)20-10-11-21(28-4-2)23(27)22(20)26/h3,5,10-11,16-19,24-25H,4,6-9,12-15H2,1-2H3/b5-3+.

What are the key properties of 2-(4-ethoxy-2,3-difluorophenyl)-5-[4-[5-[(E)-prop-1-enyl]-1,3-dioxan-2-yl]cyclohexyl]-1,3-dioxane?

2-(4-ethoxy-2,3-difluorophenyl)-5-[4-[5-[(E)-prop-1-enyl]-1,3-dioxan-2-yl]cyclohexyl]-1,3-dioxane has a molecular weight of 452.54 g/mol, XLogP of 5.40, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-ethoxy-2,3-difluorophenyl)-5-[4-[5-[(E)-prop-1-enyl]-1,3-dioxan-2-yl]cyclohexyl]-1,3-dioxane is sourced from PubChem (CID 20621793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).