2-[4-[4-(5,6-difluoro-4-methoxycyclohexa-1,3-dien-1-yl)phenyl]-3-fluorophenyl]-5-ethenyl-1,3-dioxane

C25H23F3O3 — CID 143773092

About 2-[4-[4-(5,6-difluoro-4-methoxycyclohexa-1,3-dien-1-yl)phenyl]-3-fluorophenyl]-5-ethenyl-1,3-dioxane

2-[4-[4-(5,6-difluoro-4-methoxycyclohexa-1,3-dien-1-yl)phenyl]-3-fluorophenyl]-5-ethenyl-1,3-dioxane (PubChem CID 143773092) has the molecular formula C25H23F3O3 and a molecular weight of 428.45 g/mol. Its IUPAC name is 2-[4-[4-(5,6-difluoro-4-methoxycyclohexa-1,3-dien-1-yl)phenyl]-3-fluorophenyl]-5-ethenyl-1,3-dioxane.

Molecular Properties

• Compound Name: 2-[4-[4-(5,6-difluoro-4-methoxycyclohexa-1,3-dien-1-yl)phenyl]-3-fluorophenyl]-5-ethenyl-1,3-dioxane
• PubChem CID: 143773092
• Molecular Formula: C25H23F3O3
• Molecular Weight: 428.45 g/mol
• Exact Mass: 428.16
• IUPAC Name: 2-[4-[4-(5,6-difluoro-4-methoxycyclohexa-1,3-dien-1-yl)phenyl]-3-fluorophenyl]-5-ethenyl-1,3-dioxane
• SMILES: C=CC1COC(c2ccc(-c3ccc(C4=CC=C(OC)C(F)C4F)cc3)c(F)c2)OC1
• InChI: InChI=1S/C25H23F3O3/c1-3-15-13-30-25(31-14-15)18-8-9-19(21(26)12-18)16-4-6-17(7-5-16)20-10-11-22(29-2)24(28)23(20)27/h3-12,15,23-25H,1,13-14H2,2H3
• InChIKey: BSZORPOQFREEAF-UHFFFAOYSA-N
• XLogP: 5.94
• TPSA: 27.69 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	428.45
LogP ≤ 5	5.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(5,6-difluoro-4-methoxycyclohexa-1,3-dien-1-yl)phenyl]-3-fluorophenyl]-5-ethenyl-1,3-dioxane?

The IUPAC name of 2-[4-[4-(5,6-difluoro-4-methoxycyclohexa-1,3-dien-1-yl)phenyl]-3-fluorophenyl]-5-ethenyl-1,3-dioxane (CID 143773092) is 2-[4-[4-(5,6-difluoro-4-methoxycyclohexa-1,3-dien-1-yl)phenyl]-3-fluorophenyl]-5-ethenyl-1,3-dioxane.

What is the SMILES notation for 2-[4-[4-(5,6-difluoro-4-methoxycyclohexa-1,3-dien-1-yl)phenyl]-3-fluorophenyl]-5-ethenyl-1,3-dioxane?

The canonical SMILES for 2-[4-[4-(5,6-difluoro-4-methoxycyclohexa-1,3-dien-1-yl)phenyl]-3-fluorophenyl]-5-ethenyl-1,3-dioxane is C=CC1COC(c2ccc(-c3ccc(C4=CC=C(OC)C(F)C4F)cc3)c(F)c2)OC1.

What is the InChIKey of 2-[4-[4-(5,6-difluoro-4-methoxycyclohexa-1,3-dien-1-yl)phenyl]-3-fluorophenyl]-5-ethenyl-1,3-dioxane?

The InChIKey is BSZORPOQFREEAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F3O3/c1-3-15-13-30-25(31-14-15)18-8-9-19(21(26)12-18)16-4-6-17(7-5-16)20-10-11-22(29-2)24(28)23(20)27/h3-12,15,23-25H,1,13-14H2,2H3.

What are the key properties of 2-[4-[4-(5,6-difluoro-4-methoxycyclohexa-1,3-dien-1-yl)phenyl]-3-fluorophenyl]-5-ethenyl-1,3-dioxane?

2-[4-[4-(5,6-difluoro-4-methoxycyclohexa-1,3-dien-1-yl)phenyl]-3-fluorophenyl]-5-ethenyl-1,3-dioxane has a molecular weight of 428.45 g/mol, XLogP of 5.94, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[4-(5,6-difluoro-4-methoxycyclohexa-1,3-dien-1-yl)phenyl]-3-fluorophenyl]-5-ethenyl-1,3-dioxane is sourced from PubChem (CID 143773092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).