2-[4-[4-[(E)-2-[2,3-difluoro-4-[4-[(E)-prop-1-enyl]phenyl]phenyl]ethenyl]phenyl]-2,3-difluorophenyl]oxirane

C31H22F4O — CID 89124530

About 2-[4-[4-[(E)-2-[2,3-difluoro-4-[4-[(E)-prop-1-enyl]phenyl]phenyl]ethenyl]phenyl]-2,3-difluorophenyl]oxirane

2-[4-[4-[(E)-2-[2,3-difluoro-4-[4-[(E)-prop-1-enyl]phenyl]phenyl]ethenyl]phenyl]-2,3-difluorophenyl]oxirane (PubChem CID 89124530) has the molecular formula C31H22F4O and a molecular weight of 486.51 g/mol. Its IUPAC name is 2-[4-[4-[(E)-2-[2,3-difluoro-4-[4-[(E)-prop-1-enyl]phenyl]phenyl]ethenyl]phenyl]-2,3-difluorophenyl]oxirane.

Molecular Properties

• Compound Name: 2-[4-[4-[(E)-2-[2,3-difluoro-4-[4-[(E)-prop-1-enyl]phenyl]phenyl]ethenyl]phenyl]-2,3-difluorophenyl]oxirane
• PubChem CID: 89124530
• Molecular Formula: C31H22F4O
• Molecular Weight: 486.51 g/mol
• Exact Mass: 486.16
• IUPAC Name: 2-[4-[4-[(E)-2-[2,3-difluoro-4-[4-[(E)-prop-1-enyl]phenyl]phenyl]ethenyl]phenyl]-2,3-difluorophenyl]oxirane
• SMILES: C/C=C/c1ccc(-c2ccc(/C=C/c3ccc(-c4ccc(C5CO5)c(F)c4F)cc3)c(F)c2F)cc1
• InChI: InChI=1S/C31H22F4O/c1-2-3-19-4-9-21(10-5-19)24-15-14-23(28(32)29(24)33)13-8-20-6-11-22(12-7-20)25-16-17-26(27-18-36-27)31(35)30(25)34/h2-17,27H,18H2,1H3/b3-2+,13-8+
• InChIKey: GKYJXBFSUYQKRC-KFKHOQBUSA-N
• XLogP: 8.85
• TPSA: 12.53 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	486.51
LogP ≤ 5	8.85
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

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-[4-[(E)-prop-1-enyl]phenyl]phenyl]ethenyl]phenyl]-2,3-difluorophenyl]oxirane?

The IUPAC name of 2-[4-[4-[(E)-2-[2,3-difluoro-4-[4-[(E)-prop-1-enyl]phenyl]phenyl]ethenyl]phenyl]-2,3-difluorophenyl]oxirane (CID 89124530) is 2-[4-[4-[(E)-2-[2,3-difluoro-4-[4-[(E)-prop-1-enyl]phenyl]phenyl]ethenyl]phenyl]-2,3-difluorophenyl]oxirane.

What is the SMILES notation for 2-[4-[4-[(E)-2-[2,3-difluoro-4-[4-[(E)-prop-1-enyl]phenyl]phenyl]ethenyl]phenyl]-2,3-difluorophenyl]oxirane?

The canonical SMILES for 2-[4-[4-[(E)-2-[2,3-difluoro-4-[4-[(E)-prop-1-enyl]phenyl]phenyl]ethenyl]phenyl]-2,3-difluorophenyl]oxirane is C/C=C/c1ccc(-c2ccc(/C=C/c3ccc(-c4ccc(C5CO5)c(F)c4F)cc3)c(F)c2F)cc1.

What is the InChIKey of 2-[4-[4-[(E)-2-[2,3-difluoro-4-[4-[(E)-prop-1-enyl]phenyl]phenyl]ethenyl]phenyl]-2,3-difluorophenyl]oxirane?

The InChIKey is GKYJXBFSUYQKRC-KFKHOQBUSA-N. The full InChI is InChI=1S/C31H22F4O/c1-2-3-19-4-9-21(10-5-19)24-15-14-23(28(32)29(24)33)13-8-20-6-11-22(12-7-20)25-16-17-26(27-18-36-27)31(35)30(25)34/h2-17,27H,18H2,1H3/b3-2+,13-8+.

What are the key properties of 2-[4-[4-[(E)-2-[2,3-difluoro-4-[4-[(E)-prop-1-enyl]phenyl]phenyl]ethenyl]phenyl]-2,3-difluorophenyl]oxirane?

2-[4-[4-[(E)-2-[2,3-difluoro-4-[4-[(E)-prop-1-enyl]phenyl]phenyl]ethenyl]phenyl]-2,3-difluorophenyl]oxirane has a molecular weight of 486.51 g/mol, XLogP of 8.85, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[4-[(E)-2-[2,3-difluoro-4-[4-[(E)-prop-1-enyl]phenyl]phenyl]ethenyl]phenyl]-2,3-difluorophenyl]oxirane is sourced from PubChem (CID 89124530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).