4-[[4-[4-[4-(4-but-3-enylphenyl)-2-fluorophenyl]-2-fluorophenyl]-2,6-difluorophenyl]-difluoromethoxy]-2-fluorobenzonitrile

C36H22F7NO — CID 59328863

About 4-[[4-[4-[4-(4-but-3-enylphenyl)-2-fluorophenyl]-2-fluorophenyl]-2,6-difluorophenyl]-difluoromethoxy]-2-fluorobenzonitrile

4-[[4-[4-[4-(4-but-3-enylphenyl)-2-fluorophenyl]-2-fluorophenyl]-2,6-difluorophenyl]-difluoromethoxy]-2-fluorobenzonitrile (PubChem CID 59328863) has the molecular formula C36H22F7NO and a molecular weight of 617.56 g/mol. Its IUPAC name is 4-[[4-[4-[4-(4-but-3-enylphenyl)-2-fluorophenyl]-2-fluorophenyl]-2,6-difluorophenyl]-difluoromethoxy]-2-fluorobenzonitrile.

Molecular Properties

• Compound Name: 4-[[4-[4-[4-(4-but-3-enylphenyl)-2-fluorophenyl]-2-fluorophenyl]-2,6-difluorophenyl]-difluoromethoxy]-2-fluorobenzonitrile
• PubChem CID: 59328863
• Molecular Formula: C36H22F7NO
• Molecular Weight: 617.56 g/mol
• Exact Mass: 617.16
• IUPAC Name: 4-[[4-[4-[4-(4-but-3-enylphenyl)-2-fluorophenyl]-2-fluorophenyl]-2,6-difluorophenyl]-difluoromethoxy]-2-fluorobenzonitrile
• SMILES: C=CCCc1ccc(-c2ccc(-c3ccc(-c4cc(F)c(C(F)(F)Oc5ccc(C#N)c(F)c5)c(F)c4)c(F)c3)c(F)c2)cc1
• InChI: InChI=1S/C36H22F7NO/c1-2-3-4-21-5-7-22(8-6-21)23-10-13-28(31(38)15-23)24-11-14-29(32(39)16-24)26-17-33(40)35(34(41)18-26)36(42,43)45-27-12-9-25(20-44)30(37)19-27/h2,5-19H,1,3-4H2
• InChIKey: QMYVLXNUPAMKAJ-UHFFFAOYSA-N
• XLogP: 10.50
• TPSA: 33.02 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	617.56
LogP ≤ 5	10.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[4-[4-(4-but-3-enylphenyl)-2-fluorophenyl]-2-fluorophenyl]-2,6-difluorophenyl]-difluoromethoxy]-2-fluorobenzonitrile?

The IUPAC name of 4-[[4-[4-[4-(4-but-3-enylphenyl)-2-fluorophenyl]-2-fluorophenyl]-2,6-difluorophenyl]-difluoromethoxy]-2-fluorobenzonitrile (CID 59328863) is 4-[[4-[4-[4-(4-but-3-enylphenyl)-2-fluorophenyl]-2-fluorophenyl]-2,6-difluorophenyl]-difluoromethoxy]-2-fluorobenzonitrile.

What is the SMILES notation for 4-[[4-[4-[4-(4-but-3-enylphenyl)-2-fluorophenyl]-2-fluorophenyl]-2,6-difluorophenyl]-difluoromethoxy]-2-fluorobenzonitrile?

The canonical SMILES for 4-[[4-[4-[4-(4-but-3-enylphenyl)-2-fluorophenyl]-2-fluorophenyl]-2,6-difluorophenyl]-difluoromethoxy]-2-fluorobenzonitrile is C=CCCc1ccc(-c2ccc(-c3ccc(-c4cc(F)c(C(F)(F)Oc5ccc(C#N)c(F)c5)c(F)c4)c(F)c3)c(F)c2)cc1.

What is the InChIKey of 4-[[4-[4-[4-(4-but-3-enylphenyl)-2-fluorophenyl]-2-fluorophenyl]-2,6-difluorophenyl]-difluoromethoxy]-2-fluorobenzonitrile?

The InChIKey is QMYVLXNUPAMKAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H22F7NO/c1-2-3-4-21-5-7-22(8-6-21)23-10-13-28(31(38)15-23)24-11-14-29(32(39)16-24)26-17-33(40)35(34(41)18-26)36(42,43)45-27-12-9-25(20-44)30(37)19-27/h2,5-19H,1,3-4H2.

What are the key properties of 4-[[4-[4-[4-(4-but-3-enylphenyl)-2-fluorophenyl]-2-fluorophenyl]-2,6-difluorophenyl]-difluoromethoxy]-2-fluorobenzonitrile?

4-[[4-[4-[4-(4-but-3-enylphenyl)-2-fluorophenyl]-2-fluorophenyl]-2,6-difluorophenyl]-difluoromethoxy]-2-fluorobenzonitrile has a molecular weight of 617.56 g/mol, XLogP of 10.50, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-[4-[4-(4-but-3-enylphenyl)-2-fluorophenyl]-2-fluorophenyl]-2,6-difluorophenyl]-difluoromethoxy]-2-fluorobenzonitrile is sourced from PubChem (CID 59328863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).