5-[4-[4-(2,3-difluoro-4-octoxyphenyl)phenyl]-2,3-difluorophenyl]-2-[(E)-prop-1-enyl]oxane

C34H38F4O2 — CID 67734069

About 5-[4-[4-(2,3-difluoro-4-octoxyphenyl)phenyl]-2,3-difluorophenyl]-2-[(E)-prop-1-enyl]oxane

5-[4-[4-(2,3-difluoro-4-octoxyphenyl)phenyl]-2,3-difluorophenyl]-2-[(E)-prop-1-enyl]oxane (PubChem CID 67734069) has the molecular formula C34H38F4O2 and a molecular weight of 554.67 g/mol. Its IUPAC name is 5-[4-[4-(2,3-difluoro-4-octoxyphenyl)phenyl]-2,3-difluorophenyl]-2-[(E)-prop-1-enyl]oxane.

Molecular Properties

• Compound Name: 5-[4-[4-(2,3-difluoro-4-octoxyphenyl)phenyl]-2,3-difluorophenyl]-2-[(E)-prop-1-enyl]oxane
• PubChem CID: 67734069
• Molecular Formula: C34H38F4O2
• Molecular Weight: 554.67 g/mol
• Exact Mass: 554.28
• IUPAC Name: 5-[4-[4-(2,3-difluoro-4-octoxyphenyl)phenyl]-2,3-difluorophenyl]-2-[(E)-prop-1-enyl]oxane
• SMILES: C/C=C/C1CCC(c2ccc(-c3ccc(-c4ccc(OCCCCCCCC)c(F)c4F)cc3)c(F)c2F)CO1
• InChI: InChI=1S/C34H38F4O2/c1-3-5-6-7-8-9-21-39-30-20-19-28(33(37)34(30)38)24-13-11-23(12-14-24)27-17-18-29(32(36)31(27)35)25-15-16-26(10-4-2)40-22-25/h4,10-14,17-20,25-26H,3,5-9,15-16,21-22H2,1-2H3/b10-4+
• InChIKey: ZYWKEZJFKAABMH-ONNFQVAWSA-N
• XLogP: 10.15
• TPSA: 18.46 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.67
LogP ≤ 5	10.15
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'}

Frequently Asked Questions

What is the IUPAC name of 5-[4-[4-(2,3-difluoro-4-octoxyphenyl)phenyl]-2,3-difluorophenyl]-2-[(E)-prop-1-enyl]oxane?

The IUPAC name of 5-[4-[4-(2,3-difluoro-4-octoxyphenyl)phenyl]-2,3-difluorophenyl]-2-[(E)-prop-1-enyl]oxane (CID 67734069) is 5-[4-[4-(2,3-difluoro-4-octoxyphenyl)phenyl]-2,3-difluorophenyl]-2-[(E)-prop-1-enyl]oxane.

What is the SMILES notation for 5-[4-[4-(2,3-difluoro-4-octoxyphenyl)phenyl]-2,3-difluorophenyl]-2-[(E)-prop-1-enyl]oxane?

The canonical SMILES for 5-[4-[4-(2,3-difluoro-4-octoxyphenyl)phenyl]-2,3-difluorophenyl]-2-[(E)-prop-1-enyl]oxane is C/C=C/C1CCC(c2ccc(-c3ccc(-c4ccc(OCCCCCCCC)c(F)c4F)cc3)c(F)c2F)CO1.

What is the InChIKey of 5-[4-[4-(2,3-difluoro-4-octoxyphenyl)phenyl]-2,3-difluorophenyl]-2-[(E)-prop-1-enyl]oxane?

The InChIKey is ZYWKEZJFKAABMH-ONNFQVAWSA-N. The full InChI is InChI=1S/C34H38F4O2/c1-3-5-6-7-8-9-21-39-30-20-19-28(33(37)34(30)38)24-13-11-23(12-14-24)27-17-18-29(32(36)31(27)35)25-15-16-26(10-4-2)40-22-25/h4,10-14,17-20,25-26H,3,5-9,15-16,21-22H2,1-2H3/b10-4+.

What are the key properties of 5-[4-[4-(2,3-difluoro-4-octoxyphenyl)phenyl]-2,3-difluorophenyl]-2-[(E)-prop-1-enyl]oxane?

5-[4-[4-(2,3-difluoro-4-octoxyphenyl)phenyl]-2,3-difluorophenyl]-2-[(E)-prop-1-enyl]oxane has a molecular weight of 554.67 g/mol, XLogP of 10.15, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[4-(2,3-difluoro-4-octoxyphenyl)phenyl]-2,3-difluorophenyl]-2-[(E)-prop-1-enyl]oxane is sourced from PubChem (CID 67734069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).