2-[4-[4-[(E)-2-(2,3-difluoro-4-methoxyphenyl)ethenyl]phenyl]-2,3-difluorophenyl]oxirane

C23H16F4O2 — CID 88997622

About 2-[4-[4-[(E)-2-(2,3-difluoro-4-methoxyphenyl)ethenyl]phenyl]-2,3-difluorophenyl]oxirane

2-[4-[4-[(E)-2-(2,3-difluoro-4-methoxyphenyl)ethenyl]phenyl]-2,3-difluorophenyl]oxirane (PubChem CID 88997622) has the molecular formula C23H16F4O2 and a molecular weight of 400.37 g/mol. Its IUPAC name is 2-[4-[4-[(E)-2-(2,3-difluoro-4-methoxyphenyl)ethenyl]phenyl]-2,3-difluorophenyl]oxirane.

Molecular Properties

• Compound Name: 2-[4-[4-[(E)-2-(2,3-difluoro-4-methoxyphenyl)ethenyl]phenyl]-2,3-difluorophenyl]oxirane
• PubChem CID: 88997622
• Molecular Formula: C23H16F4O2
• Molecular Weight: 400.37 g/mol
• Exact Mass: 400.11
• IUPAC Name: 2-[4-[4-[(E)-2-(2,3-difluoro-4-methoxyphenyl)ethenyl]phenyl]-2,3-difluorophenyl]oxirane
• SMILES: COc1ccc(/C=C/c2ccc(-c3ccc(C4CO4)c(F)c3F)cc2)c(F)c1F
• InChI: InChI=1S/C23H16F4O2/c1-28-18-11-8-15(20(24)23(18)27)7-4-13-2-5-14(6-3-13)16-9-10-17(19-12-29-19)22(26)21(16)25/h2-11,19H,12H2,1H3/b7-4+
• InChIKey: CLXLKYRQJHIKOH-QPJJXVBHSA-N
• XLogP: 6.16
• TPSA: 21.76 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	400.37
LogP ≤ 5	6.16
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[(E)-2-(2,3-difluoro-4-methoxyphenyl)ethenyl]phenyl]-2,3-difluorophenyl]oxirane?

The IUPAC name of 2-[4-[4-[(E)-2-(2,3-difluoro-4-methoxyphenyl)ethenyl]phenyl]-2,3-difluorophenyl]oxirane (CID 88997622) is 2-[4-[4-[(E)-2-(2,3-difluoro-4-methoxyphenyl)ethenyl]phenyl]-2,3-difluorophenyl]oxirane.

What is the SMILES notation for 2-[4-[4-[(E)-2-(2,3-difluoro-4-methoxyphenyl)ethenyl]phenyl]-2,3-difluorophenyl]oxirane?

The canonical SMILES for 2-[4-[4-[(E)-2-(2,3-difluoro-4-methoxyphenyl)ethenyl]phenyl]-2,3-difluorophenyl]oxirane is COc1ccc(/C=C/c2ccc(-c3ccc(C4CO4)c(F)c3F)cc2)c(F)c1F.

What is the InChIKey of 2-[4-[4-[(E)-2-(2,3-difluoro-4-methoxyphenyl)ethenyl]phenyl]-2,3-difluorophenyl]oxirane?

The InChIKey is CLXLKYRQJHIKOH-QPJJXVBHSA-N. The full InChI is InChI=1S/C23H16F4O2/c1-28-18-11-8-15(20(24)23(18)27)7-4-13-2-5-14(6-3-13)16-9-10-17(19-12-29-19)22(26)21(16)25/h2-11,19H,12H2,1H3/b7-4+.

What are the key properties of 2-[4-[4-[(E)-2-(2,3-difluoro-4-methoxyphenyl)ethenyl]phenyl]-2,3-difluorophenyl]oxirane?

2-[4-[4-[(E)-2-(2,3-difluoro-4-methoxyphenyl)ethenyl]phenyl]-2,3-difluorophenyl]oxirane has a molecular weight of 400.37 g/mol, XLogP of 6.16, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[4-[(E)-2-(2,3-difluoro-4-methoxyphenyl)ethenyl]phenyl]-2,3-difluorophenyl]oxirane is sourced from PubChem (CID 88997622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).