5-(4-but-3-enyl-2-fluorophenyl)-2-[[4-(4-ethyl-3,5-difluorophenyl)-3-fluorophenoxy]-difluoromethyl]-1,3-difluorobenzene;ethane

C33H28F8O — CID 144909689

About 5-(4-but-3-enyl-2-fluorophenyl)-2-[[4-(4-ethyl-3,5-difluorophenyl)-3-fluorophenoxy]-difluoromethyl]-1,3-difluorobenzene;ethane

5-(4-but-3-enyl-2-fluorophenyl)-2-[[4-(4-ethyl-3,5-difluorophenyl)-3-fluorophenoxy]-difluoromethyl]-1,3-difluorobenzene;ethane (PubChem CID 144909689) has the molecular formula C33H28F8O and a molecular weight of 592.57 g/mol. Its IUPAC name is 5-(4-but-3-enyl-2-fluorophenyl)-2-[[4-(4-ethyl-3,5-difluorophenyl)-3-fluorophenoxy]-difluoromethyl]-1,3-difluorobenzene;ethane.

Molecular Properties

• Compound Name: 5-(4-but-3-enyl-2-fluorophenyl)-2-[[4-(4-ethyl-3,5-difluorophenyl)-3-fluorophenoxy]-difluoromethyl]-1,3-difluorobenzene;ethane
• PubChem CID: 144909689
• Molecular Formula: C33H28F8O
• Molecular Weight: 592.57 g/mol
• Exact Mass: 592.20
• IUPAC Name: 5-(4-but-3-enyl-2-fluorophenyl)-2-[[4-(4-ethyl-3,5-difluorophenyl)-3-fluorophenoxy]-difluoromethyl]-1,3-difluorobenzene;ethane
• SMILES: C=CCCc1ccc(-c2cc(F)c(C(F)(F)Oc3ccc(-c4cc(F)c(CC)c(F)c4)c(F)c3)c(F)c2)c(F)c1.CC
• InChI: InChI=1S/C31H22F8O.C2H6/c1-3-5-6-17-7-9-22(24(32)11-17)19-14-28(36)30(29(37)15-19)31(38,39)40-20-8-10-23(27(35)16-20)18-12-25(33)21(4-2)26(34)13-18;1-2/h3,7-16H,1,4-6H2,2H3;1-2H3
• InChIKey: ZCJYTGMHORFTHA-UHFFFAOYSA-N
• XLogP: 10.69
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.57
LogP ≤ 5	10.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-(4-but-3-enyl-2-fluorophenyl)-2-[[4-(4-ethyl-3,5-difluorophenyl)-3-fluorophenoxy]-difluoromethyl]-1,3-difluorobenzene;ethane?

The IUPAC name of 5-(4-but-3-enyl-2-fluorophenyl)-2-[[4-(4-ethyl-3,5-difluorophenyl)-3-fluorophenoxy]-difluoromethyl]-1,3-difluorobenzene;ethane (CID 144909689) is 5-(4-but-3-enyl-2-fluorophenyl)-2-[[4-(4-ethyl-3,5-difluorophenyl)-3-fluorophenoxy]-difluoromethyl]-1,3-difluorobenzene;ethane.

What is the SMILES notation for 5-(4-but-3-enyl-2-fluorophenyl)-2-[[4-(4-ethyl-3,5-difluorophenyl)-3-fluorophenoxy]-difluoromethyl]-1,3-difluorobenzene;ethane?

The canonical SMILES for 5-(4-but-3-enyl-2-fluorophenyl)-2-[[4-(4-ethyl-3,5-difluorophenyl)-3-fluorophenoxy]-difluoromethyl]-1,3-difluorobenzene;ethane is C=CCCc1ccc(-c2cc(F)c(C(F)(F)Oc3ccc(-c4cc(F)c(CC)c(F)c4)c(F)c3)c(F)c2)c(F)c1.CC.

What is the InChIKey of 5-(4-but-3-enyl-2-fluorophenyl)-2-[[4-(4-ethyl-3,5-difluorophenyl)-3-fluorophenoxy]-difluoromethyl]-1,3-difluorobenzene;ethane?

The InChIKey is ZCJYTGMHORFTHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H22F8O.C2H6/c1-3-5-6-17-7-9-22(24(32)11-17)19-14-28(36)30(29(37)15-19)31(38,39)40-20-8-10-23(27(35)16-20)18-12-25(33)21(4-2)26(34)13-18;1-2/h3,7-16H,1,4-6H2,2H3;1-2H3.

What are the key properties of 5-(4-but-3-enyl-2-fluorophenyl)-2-[[4-(4-ethyl-3,5-difluorophenyl)-3-fluorophenoxy]-difluoromethyl]-1,3-difluorobenzene;ethane?

5-(4-but-3-enyl-2-fluorophenyl)-2-[[4-(4-ethyl-3,5-difluorophenyl)-3-fluorophenoxy]-difluoromethyl]-1,3-difluorobenzene;ethane has a molecular weight of 592.57 g/mol, XLogP of 10.69, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(4-but-3-enyl-2-fluorophenyl)-2-[[4-(4-ethyl-3,5-difluorophenyl)-3-fluorophenoxy]-difluoromethyl]-1,3-difluorobenzene;ethane is sourced from PubChem (CID 144909689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).