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

C26H25F3O3 — CID 143773138

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

5-[4-[4-(5,6-difluoro-4-methoxycyclohexa-1,3-dien-1-yl)phenyl]-3-fluorophenyl]-2-[(E)-prop-1-enyl]-1,3-dioxane (PubChem CID 143773138) has the molecular formula C26H25F3O3 and a molecular weight of 442.48 g/mol. Its IUPAC name is 5-[4-[4-(5,6-difluoro-4-methoxycyclohexa-1,3-dien-1-yl)phenyl]-3-fluorophenyl]-2-[(E)-prop-1-enyl]-1,3-dioxane.

Molecular Properties

• Compound Name: 5-[4-[4-(5,6-difluoro-4-methoxycyclohexa-1,3-dien-1-yl)phenyl]-3-fluorophenyl]-2-[(E)-prop-1-enyl]-1,3-dioxane
• PubChem CID: 143773138
• Molecular Formula: C26H25F3O3
• Molecular Weight: 442.48 g/mol
• Exact Mass: 442.18
• IUPAC Name: 5-[4-[4-(5,6-difluoro-4-methoxycyclohexa-1,3-dien-1-yl)phenyl]-3-fluorophenyl]-2-[(E)-prop-1-enyl]-1,3-dioxane
• SMILES: C/C=C/C1OCC(c2ccc(-c3ccc(C4=CC=C(OC)C(F)C4F)cc3)c(F)c2)CO1
• InChI: InChI=1S/C26H25F3O3/c1-3-4-24-31-14-19(15-32-24)18-9-10-20(22(27)13-18)16-5-7-17(8-6-16)21-11-12-23(30-2)26(29)25(21)28/h3-13,19,24-26H,14-15H2,1-2H3/b4-3+
• InChIKey: BRPXMBSDNDBLTC-ONEGZZNKSA-N
• XLogP: 6.13
• TPSA: 27.69 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	442.48
LogP ≤ 5	6.13
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 5-[4-[4-(5,6-difluoro-4-methoxycyclohexa-1,3-dien-1-yl)phenyl]-3-fluorophenyl]-2-[(E)-prop-1-enyl]-1,3-dioxane?

The IUPAC name of 5-[4-[4-(5,6-difluoro-4-methoxycyclohexa-1,3-dien-1-yl)phenyl]-3-fluorophenyl]-2-[(E)-prop-1-enyl]-1,3-dioxane (CID 143773138) is 5-[4-[4-(5,6-difluoro-4-methoxycyclohexa-1,3-dien-1-yl)phenyl]-3-fluorophenyl]-2-[(E)-prop-1-enyl]-1,3-dioxane.

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

The canonical SMILES for 5-[4-[4-(5,6-difluoro-4-methoxycyclohexa-1,3-dien-1-yl)phenyl]-3-fluorophenyl]-2-[(E)-prop-1-enyl]-1,3-dioxane is C/C=C/C1OCC(c2ccc(-c3ccc(C4=CC=C(OC)C(F)C4F)cc3)c(F)c2)CO1.

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

The InChIKey is BRPXMBSDNDBLTC-ONEGZZNKSA-N. The full InChI is InChI=1S/C26H25F3O3/c1-3-4-24-31-14-19(15-32-24)18-9-10-20(22(27)13-18)16-5-7-17(8-6-16)21-11-12-23(30-2)26(29)25(21)28/h3-13,19,24-26H,14-15H2,1-2H3/b4-3+.

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

5-[4-[4-(5,6-difluoro-4-methoxycyclohexa-1,3-dien-1-yl)phenyl]-3-fluorophenyl]-2-[(E)-prop-1-enyl]-1,3-dioxane has a molecular weight of 442.48 g/mol, XLogP of 6.13, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[4-(5,6-difluoro-4-methoxycyclohexa-1,3-dien-1-yl)phenyl]-3-fluorophenyl]-2-[(E)-prop-1-enyl]-1,3-dioxane is sourced from PubChem (CID 143773138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).