5-[(E)-but-2-enoxy]-2-[4-[4-(2,3-difluoro-4-hexoxyphenyl)phenyl]-2,3-difluorophenyl]oxane

C33H36F4O3 — CID 67733015

About 5-[(E)-but-2-enoxy]-2-[4-[4-(2,3-difluoro-4-hexoxyphenyl)phenyl]-2,3-difluorophenyl]oxane

5-[(E)-but-2-enoxy]-2-[4-[4-(2,3-difluoro-4-hexoxyphenyl)phenyl]-2,3-difluorophenyl]oxane (PubChem CID 67733015) has the molecular formula C33H36F4O3 and a molecular weight of 556.64 g/mol. Its IUPAC name is 5-[(E)-but-2-enoxy]-2-[4-[4-(2,3-difluoro-4-hexoxyphenyl)phenyl]-2,3-difluorophenyl]oxane.

Molecular Properties

• Compound Name: 5-[(E)-but-2-enoxy]-2-[4-[4-(2,3-difluoro-4-hexoxyphenyl)phenyl]-2,3-difluorophenyl]oxane
• PubChem CID: 67733015
• Molecular Formula: C33H36F4O3
• Molecular Weight: 556.64 g/mol
• Exact Mass: 556.26
• IUPAC Name: 5-[(E)-but-2-enoxy]-2-[4-[4-(2,3-difluoro-4-hexoxyphenyl)phenyl]-2,3-difluorophenyl]oxane
• SMILES: C/C=C/COC1CCC(c2ccc(-c3ccc(-c4ccc(OCCCCCC)c(F)c4F)cc3)c(F)c2F)OC1
• InChI: InChI=1S/C33H36F4O3/c1-3-5-7-8-20-39-29-18-16-26(31(35)33(29)37)23-11-9-22(10-12-23)25-14-15-27(32(36)30(25)34)28-17-13-24(21-40-28)38-19-6-4-2/h4,6,9-12,14-16,18,24,28H,3,5,7-8,13,17,19-21H2,1-2H3/b6-4+
• InChIKey: IAOHOYPLCWWDKD-GQCTYLIASA-N
• XLogP: 9.35
• TPSA: 27.69 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.64
LogP ≤ 5	9.35
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[(E)-but-2-enoxy]-2-[4-[4-(2,3-difluoro-4-hexoxyphenyl)phenyl]-2,3-difluorophenyl]oxane?

The IUPAC name of 5-[(E)-but-2-enoxy]-2-[4-[4-(2,3-difluoro-4-hexoxyphenyl)phenyl]-2,3-difluorophenyl]oxane (CID 67733015) is 5-[(E)-but-2-enoxy]-2-[4-[4-(2,3-difluoro-4-hexoxyphenyl)phenyl]-2,3-difluorophenyl]oxane.

What is the SMILES notation for 5-[(E)-but-2-enoxy]-2-[4-[4-(2,3-difluoro-4-hexoxyphenyl)phenyl]-2,3-difluorophenyl]oxane?

The canonical SMILES for 5-[(E)-but-2-enoxy]-2-[4-[4-(2,3-difluoro-4-hexoxyphenyl)phenyl]-2,3-difluorophenyl]oxane is C/C=C/COC1CCC(c2ccc(-c3ccc(-c4ccc(OCCCCCC)c(F)c4F)cc3)c(F)c2F)OC1.

What is the InChIKey of 5-[(E)-but-2-enoxy]-2-[4-[4-(2,3-difluoro-4-hexoxyphenyl)phenyl]-2,3-difluorophenyl]oxane?

The InChIKey is IAOHOYPLCWWDKD-GQCTYLIASA-N. The full InChI is InChI=1S/C33H36F4O3/c1-3-5-7-8-20-39-29-18-16-26(31(35)33(29)37)23-11-9-22(10-12-23)25-14-15-27(32(36)30(25)34)28-17-13-24(21-40-28)38-19-6-4-2/h4,6,9-12,14-16,18,24,28H,3,5,7-8,13,17,19-21H2,1-2H3/b6-4+.

What are the key properties of 5-[(E)-but-2-enoxy]-2-[4-[4-(2,3-difluoro-4-hexoxyphenyl)phenyl]-2,3-difluorophenyl]oxane?

5-[(E)-but-2-enoxy]-2-[4-[4-(2,3-difluoro-4-hexoxyphenyl)phenyl]-2,3-difluorophenyl]oxane has a molecular weight of 556.64 g/mol, XLogP of 9.35, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(E)-but-2-enoxy]-2-[4-[4-(2,3-difluoro-4-hexoxyphenyl)phenyl]-2,3-difluorophenyl]oxane is sourced from PubChem (CID 67733015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).