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

C31H25F3O — CID 88963700

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

2-[4-[4-[2-[2,3-difluoro-4-[4-[(E)-prop-1-enyl]phenyl]phenyl]ethyl]phenyl]-2-fluorophenyl]oxirane (PubChem CID 88963700) has the molecular formula C31H25F3O and a molecular weight of 470.53 g/mol. Its IUPAC name is 2-[4-[4-[2-[2,3-difluoro-4-[4-[(E)-prop-1-enyl]phenyl]phenyl]ethyl]phenyl]-2-fluorophenyl]oxirane.

Molecular Properties

• Compound Name: 2-[4-[4-[2-[2,3-difluoro-4-[4-[(E)-prop-1-enyl]phenyl]phenyl]ethyl]phenyl]-2-fluorophenyl]oxirane
• PubChem CID: 88963700
• Molecular Formula: C31H25F3O
• Molecular Weight: 470.53 g/mol
• Exact Mass: 470.19
• IUPAC Name: 2-[4-[4-[2-[2,3-difluoro-4-[4-[(E)-prop-1-enyl]phenyl]phenyl]ethyl]phenyl]-2-fluorophenyl]oxirane
• SMILES: C/C=C/c1ccc(-c2ccc(CCc3ccc(-c4ccc(C5CO5)c(F)c4)cc3)c(F)c2F)cc1
• InChI: InChI=1S/C31H25F3O/c1-2-3-20-6-11-23(12-7-20)26-16-14-24(30(33)31(26)34)13-8-21-4-9-22(10-5-21)25-15-17-27(28(32)18-25)29-19-35-29/h2-7,9-12,14-18,29H,8,13,19H2,1H3/b3-2+
• InChIKey: YOYGHGKDFWSTHB-NSCUHMNNSA-N
• XLogP: 8.33
• TPSA: 12.53 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	470.53
LogP ≤ 5	8.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[2-[2,3-difluoro-4-[4-[(E)-prop-1-enyl]phenyl]phenyl]ethyl]phenyl]-2-fluorophenyl]oxirane?

The IUPAC name of 2-[4-[4-[2-[2,3-difluoro-4-[4-[(E)-prop-1-enyl]phenyl]phenyl]ethyl]phenyl]-2-fluorophenyl]oxirane (CID 88963700) is 2-[4-[4-[2-[2,3-difluoro-4-[4-[(E)-prop-1-enyl]phenyl]phenyl]ethyl]phenyl]-2-fluorophenyl]oxirane.

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

The canonical SMILES for 2-[4-[4-[2-[2,3-difluoro-4-[4-[(E)-prop-1-enyl]phenyl]phenyl]ethyl]phenyl]-2-fluorophenyl]oxirane is C/C=C/c1ccc(-c2ccc(CCc3ccc(-c4ccc(C5CO5)c(F)c4)cc3)c(F)c2F)cc1.

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

The InChIKey is YOYGHGKDFWSTHB-NSCUHMNNSA-N. The full InChI is InChI=1S/C31H25F3O/c1-2-3-20-6-11-23(12-7-20)26-16-14-24(30(33)31(26)34)13-8-21-4-9-22(10-5-21)25-15-17-27(28(32)18-25)29-19-35-29/h2-7,9-12,14-18,29H,8,13,19H2,1H3/b3-2+.

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

2-[4-[4-[2-[2,3-difluoro-4-[4-[(E)-prop-1-enyl]phenyl]phenyl]ethyl]phenyl]-2-fluorophenyl]oxirane has a molecular weight of 470.53 g/mol, XLogP of 8.33, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[4-[2-[2,3-difluoro-4-[4-[(E)-prop-1-enyl]phenyl]phenyl]ethyl]phenyl]-2-fluorophenyl]oxirane is sourced from PubChem (CID 88963700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).