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

C36H42F4O — CID 67732851

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

2-[4-[4-(4-decyl-2,3-difluorophenyl)phenyl]-2,3-difluorophenyl]-5-[(E)-prop-1-enyl]oxane (PubChem CID 67732851) has the molecular formula C36H42F4O and a molecular weight of 566.72 g/mol. Its IUPAC name is 2-[4-[4-(4-decyl-2,3-difluorophenyl)phenyl]-2,3-difluorophenyl]-5-[(E)-prop-1-enyl]oxane.

Molecular Properties

• Compound Name: 2-[4-[4-(4-decyl-2,3-difluorophenyl)phenyl]-2,3-difluorophenyl]-5-[(E)-prop-1-enyl]oxane
• PubChem CID: 67732851
• Molecular Formula: C36H42F4O
• Molecular Weight: 566.72 g/mol
• Exact Mass: 566.32
• IUPAC Name: 2-[4-[4-(4-decyl-2,3-difluorophenyl)phenyl]-2,3-difluorophenyl]-5-[(E)-prop-1-enyl]oxane
• SMILES: C/C=C/C1CCC(c2ccc(-c3ccc(-c4ccc(CCCCCCCCCC)c(F)c4F)cc3)c(F)c2F)OC1
• InChI: InChI=1S/C36H42F4O/c1-3-5-6-7-8-9-10-11-13-28-19-20-29(34(38)33(28)37)26-15-17-27(18-16-26)30-21-22-31(36(40)35(30)39)32-23-14-25(12-4-2)24-41-32/h4,12,15-22,25,32H,3,5-11,13-14,23-24H2,1-2H3/b12-4+
• InChIKey: FJOXCNNWUUVVHN-UUILKARUSA-N
• XLogP: 11.30
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.72
LogP ≤ 5	11.30
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

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

The IUPAC name of 2-[4-[4-(4-decyl-2,3-difluorophenyl)phenyl]-2,3-difluorophenyl]-5-[(E)-prop-1-enyl]oxane (CID 67732851) is 2-[4-[4-(4-decyl-2,3-difluorophenyl)phenyl]-2,3-difluorophenyl]-5-[(E)-prop-1-enyl]oxane.

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

The canonical SMILES for 2-[4-[4-(4-decyl-2,3-difluorophenyl)phenyl]-2,3-difluorophenyl]-5-[(E)-prop-1-enyl]oxane is C/C=C/C1CCC(c2ccc(-c3ccc(-c4ccc(CCCCCCCCCC)c(F)c4F)cc3)c(F)c2F)OC1.

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

The InChIKey is FJOXCNNWUUVVHN-UUILKARUSA-N. The full InChI is InChI=1S/C36H42F4O/c1-3-5-6-7-8-9-10-11-13-28-19-20-29(34(38)33(28)37)26-15-17-27(18-16-26)30-21-22-31(36(40)35(30)39)32-23-14-25(12-4-2)24-41-32/h4,12,15-22,25,32H,3,5-11,13-14,23-24H2,1-2H3/b12-4+.

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

2-[4-[4-(4-decyl-2,3-difluorophenyl)phenyl]-2,3-difluorophenyl]-5-[(E)-prop-1-enyl]oxane has a molecular weight of 566.72 g/mol, XLogP of 11.30, 13 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[4-(4-decyl-2,3-difluorophenyl)phenyl]-2,3-difluorophenyl]-5-[(E)-prop-1-enyl]oxane is sourced from PubChem (CID 67732851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).