1-[(E)-2-[4-(4-but-3-enoxy-3-fluorophenyl)phenyl]ethenyl]-4-(4-ethoxyphenyl)-2,3-difluorobenzene

C32H27F3O2 — CID 89429766

About 1-[(E)-2-[4-(4-but-3-enoxy-3-fluorophenyl)phenyl]ethenyl]-4-(4-ethoxyphenyl)-2,3-difluorobenzene

1-[(E)-2-[4-(4-but-3-enoxy-3-fluorophenyl)phenyl]ethenyl]-4-(4-ethoxyphenyl)-2,3-difluorobenzene (PubChem CID 89429766) has the molecular formula C32H27F3O2 and a molecular weight of 500.56 g/mol. Its IUPAC name is 1-[(E)-2-[4-(4-but-3-enoxy-3-fluorophenyl)phenyl]ethenyl]-4-(4-ethoxyphenyl)-2,3-difluorobenzene.

Molecular Properties

• Compound Name: 1-[(E)-2-[4-(4-but-3-enoxy-3-fluorophenyl)phenyl]ethenyl]-4-(4-ethoxyphenyl)-2,3-difluorobenzene
• PubChem CID: 89429766
• Molecular Formula: C32H27F3O2
• Molecular Weight: 500.56 g/mol
• Exact Mass: 500.20
• IUPAC Name: 1-[(E)-2-[4-(4-but-3-enoxy-3-fluorophenyl)phenyl]ethenyl]-4-(4-ethoxyphenyl)-2,3-difluorobenzene
• SMILES: C=CCCOc1ccc(-c2ccc(/C=C/c3ccc(-c4ccc(OCC)cc4)c(F)c3F)cc2)cc1F
• InChI: InChI=1S/C32H27F3O2/c1-3-5-20-37-30-19-15-26(21-29(30)33)23-9-6-22(7-10-23)8-11-25-14-18-28(32(35)31(25)34)24-12-16-27(17-13-24)36-4-2/h3,6-19,21H,1,4-5,20H2,2H3/b11-8+
• InChIKey: CMHBEMJEBOTXRK-DHZHZOJOSA-N
• XLogP: 8.96
• TPSA: 18.46 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	500.56
LogP ≤ 5	8.96
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-2-[4-(4-but-3-enoxy-3-fluorophenyl)phenyl]ethenyl]-4-(4-ethoxyphenyl)-2,3-difluorobenzene?

The IUPAC name of 1-[(E)-2-[4-(4-but-3-enoxy-3-fluorophenyl)phenyl]ethenyl]-4-(4-ethoxyphenyl)-2,3-difluorobenzene (CID 89429766) is 1-[(E)-2-[4-(4-but-3-enoxy-3-fluorophenyl)phenyl]ethenyl]-4-(4-ethoxyphenyl)-2,3-difluorobenzene.

What is the SMILES notation for 1-[(E)-2-[4-(4-but-3-enoxy-3-fluorophenyl)phenyl]ethenyl]-4-(4-ethoxyphenyl)-2,3-difluorobenzene?

The canonical SMILES for 1-[(E)-2-[4-(4-but-3-enoxy-3-fluorophenyl)phenyl]ethenyl]-4-(4-ethoxyphenyl)-2,3-difluorobenzene is C=CCCOc1ccc(-c2ccc(/C=C/c3ccc(-c4ccc(OCC)cc4)c(F)c3F)cc2)cc1F.

What is the InChIKey of 1-[(E)-2-[4-(4-but-3-enoxy-3-fluorophenyl)phenyl]ethenyl]-4-(4-ethoxyphenyl)-2,3-difluorobenzene?

The InChIKey is CMHBEMJEBOTXRK-DHZHZOJOSA-N. The full InChI is InChI=1S/C32H27F3O2/c1-3-5-20-37-30-19-15-26(21-29(30)33)23-9-6-22(7-10-23)8-11-25-14-18-28(32(35)31(25)34)24-12-16-27(17-13-24)36-4-2/h3,6-19,21H,1,4-5,20H2,2H3/b11-8+.

What are the key properties of 1-[(E)-2-[4-(4-but-3-enoxy-3-fluorophenyl)phenyl]ethenyl]-4-(4-ethoxyphenyl)-2,3-difluorobenzene?

1-[(E)-2-[4-(4-but-3-enoxy-3-fluorophenyl)phenyl]ethenyl]-4-(4-ethoxyphenyl)-2,3-difluorobenzene has a molecular weight of 500.56 g/mol, XLogP of 8.96, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(E)-2-[4-(4-but-3-enoxy-3-fluorophenyl)phenyl]ethenyl]-4-(4-ethoxyphenyl)-2,3-difluorobenzene is sourced from PubChem (CID 89429766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).