1-ethoxy-2-fluoro-4-[2-[4-[(2S)-3,3,3-trifluoro-2-phenylpropyl]phenyl]ethenyl]benzene

C25H22F4O — CID 58698147

About 1-ethoxy-2-fluoro-4-[2-[4-[(2S)-3,3,3-trifluoro-2-phenylpropyl]phenyl]ethenyl]benzene

1-ethoxy-2-fluoro-4-[2-[4-[(2S)-3,3,3-trifluoro-2-phenylpropyl]phenyl]ethenyl]benzene (PubChem CID 58698147) has the molecular formula C25H22F4O and a molecular weight of 414.44 g/mol. Its IUPAC name is 1-ethoxy-2-fluoro-4-[2-[4-[(2S)-3,3,3-trifluoro-2-phenylpropyl]phenyl]ethenyl]benzene.

Molecular Properties

• Compound Name: 1-ethoxy-2-fluoro-4-[2-[4-[(2S)-3,3,3-trifluoro-2-phenylpropyl]phenyl]ethenyl]benzene
• PubChem CID: 58698147
• Molecular Formula: C25H22F4O
• Molecular Weight: 414.44 g/mol
• Exact Mass: 414.16
• IUPAC Name: 1-ethoxy-2-fluoro-4-[2-[4-[(2S)-3,3,3-trifluoro-2-phenylpropyl]phenyl]ethenyl]benzene
• SMILES: CCOc1ccc(C=Cc2ccc(C[C@@H](c3ccccc3)C(F)(F)F)cc2)cc1F
• InChI: InChI=1S/C25H22F4O/c1-2-30-24-15-14-20(17-23(24)26)13-10-18-8-11-19(12-9-18)16-22(25(27,28)29)21-6-4-3-5-7-21/h3-15,17,22H,2,16H2,1H3/t22-/m0/s1
• InChIKey: WRPCHKHKRNQKRD-QFIPXVFZSA-N
• XLogP: 7.28
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	414.44
LogP ≤ 5	7.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-ethoxy-2-fluoro-4-[2-[4-[(2S)-3,3,3-trifluoro-2-phenylpropyl]phenyl]ethenyl]benzene?

The IUPAC name of 1-ethoxy-2-fluoro-4-[2-[4-[(2S)-3,3,3-trifluoro-2-phenylpropyl]phenyl]ethenyl]benzene (CID 58698147) is 1-ethoxy-2-fluoro-4-[2-[4-[(2S)-3,3,3-trifluoro-2-phenylpropyl]phenyl]ethenyl]benzene.

What is the SMILES notation for 1-ethoxy-2-fluoro-4-[2-[4-[(2S)-3,3,3-trifluoro-2-phenylpropyl]phenyl]ethenyl]benzene?

The canonical SMILES for 1-ethoxy-2-fluoro-4-[2-[4-[(2S)-3,3,3-trifluoro-2-phenylpropyl]phenyl]ethenyl]benzene is CCOc1ccc(C=Cc2ccc(C[C@@H](c3ccccc3)C(F)(F)F)cc2)cc1F.

What is the InChIKey of 1-ethoxy-2-fluoro-4-[2-[4-[(2S)-3,3,3-trifluoro-2-phenylpropyl]phenyl]ethenyl]benzene?

The InChIKey is WRPCHKHKRNQKRD-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H22F4O/c1-2-30-24-15-14-20(17-23(24)26)13-10-18-8-11-19(12-9-18)16-22(25(27,28)29)21-6-4-3-5-7-21/h3-15,17,22H,2,16H2,1H3/t22-/m0/s1.

What are the key properties of 1-ethoxy-2-fluoro-4-[2-[4-[(2S)-3,3,3-trifluoro-2-phenylpropyl]phenyl]ethenyl]benzene?

1-ethoxy-2-fluoro-4-[2-[4-[(2S)-3,3,3-trifluoro-2-phenylpropyl]phenyl]ethenyl]benzene has a molecular weight of 414.44 g/mol, XLogP of 7.28, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethoxy-2-fluoro-4-[2-[4-[(2S)-3,3,3-trifluoro-2-phenylpropyl]phenyl]ethenyl]benzene is sourced from PubChem (CID 58698147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).