[4-[4-[2,3-difluoro-4-(oxiran-2-yl)phenyl]phenyl]-2,3-difluorophenyl] 5-fluorooxane-2-carboxylate

C26H19F5O4 — CID 89046000

About [4-[4-[2,3-difluoro-4-(oxiran-2-yl)phenyl]phenyl]-2,3-difluorophenyl] 5-fluorooxane-2-carboxylate

[4-[4-[2,3-difluoro-4-(oxiran-2-yl)phenyl]phenyl]-2,3-difluorophenyl] 5-fluorooxane-2-carboxylate (PubChem CID 89046000) has the molecular formula C26H19F5O4 and a molecular weight of 490.42 g/mol. Its IUPAC name is [4-[4-[2,3-difluoro-4-(oxiran-2-yl)phenyl]phenyl]-2,3-difluorophenyl] 5-fluorooxane-2-carboxylate.

Molecular Properties

• Compound Name: [4-[4-[2,3-difluoro-4-(oxiran-2-yl)phenyl]phenyl]-2,3-difluorophenyl] 5-fluorooxane-2-carboxylate
• PubChem CID: 89046000
• Molecular Formula: C26H19F5O4
• Molecular Weight: 490.42 g/mol
• Exact Mass: 490.12
• IUPAC Name: [4-[4-[2,3-difluoro-4-(oxiran-2-yl)phenyl]phenyl]-2,3-difluorophenyl] 5-fluorooxane-2-carboxylate
• SMILES: O=C(Oc1ccc(-c2ccc(-c3ccc(C4CO4)c(F)c3F)cc2)c(F)c1F)C1CCC(F)CO1
• InChI: InChI=1S/C26H19F5O4/c27-15-5-9-20(33-11-15)26(32)35-19-10-8-17(23(29)25(19)31)14-3-1-13(2-4-14)16-6-7-18(21-12-34-21)24(30)22(16)28/h1-4,6-8,10,15,20-21H,5,9,11-12H2
• InChIKey: WEAGVFAADQCLCE-UHFFFAOYSA-N
• XLogP: 6.07
• TPSA: 48.06 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	490.42
LogP ≤ 5	6.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[4-[2,3-difluoro-4-(oxiran-2-yl)phenyl]phenyl]-2,3-difluorophenyl] 5-fluorooxane-2-carboxylate?

The IUPAC name of [4-[4-[2,3-difluoro-4-(oxiran-2-yl)phenyl]phenyl]-2,3-difluorophenyl] 5-fluorooxane-2-carboxylate (CID 89046000) is [4-[4-[2,3-difluoro-4-(oxiran-2-yl)phenyl]phenyl]-2,3-difluorophenyl] 5-fluorooxane-2-carboxylate.

What is the SMILES notation for [4-[4-[2,3-difluoro-4-(oxiran-2-yl)phenyl]phenyl]-2,3-difluorophenyl] 5-fluorooxane-2-carboxylate?

The canonical SMILES for [4-[4-[2,3-difluoro-4-(oxiran-2-yl)phenyl]phenyl]-2,3-difluorophenyl] 5-fluorooxane-2-carboxylate is O=C(Oc1ccc(-c2ccc(-c3ccc(C4CO4)c(F)c3F)cc2)c(F)c1F)C1CCC(F)CO1.

What is the InChIKey of [4-[4-[2,3-difluoro-4-(oxiran-2-yl)phenyl]phenyl]-2,3-difluorophenyl] 5-fluorooxane-2-carboxylate?

The InChIKey is WEAGVFAADQCLCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19F5O4/c27-15-5-9-20(33-11-15)26(32)35-19-10-8-17(23(29)25(19)31)14-3-1-13(2-4-14)16-6-7-18(21-12-34-21)24(30)22(16)28/h1-4,6-8,10,15,20-21H,5,9,11-12H2.

What are the key properties of [4-[4-[2,3-difluoro-4-(oxiran-2-yl)phenyl]phenyl]-2,3-difluorophenyl] 5-fluorooxane-2-carboxylate?

[4-[4-[2,3-difluoro-4-(oxiran-2-yl)phenyl]phenyl]-2,3-difluorophenyl] 5-fluorooxane-2-carboxylate has a molecular weight of 490.42 g/mol, XLogP of 6.07, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[4-[2,3-difluoro-4-(oxiran-2-yl)phenyl]phenyl]-2,3-difluorophenyl] 5-fluorooxane-2-carboxylate is sourced from PubChem (CID 89046000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).