4-[[4-[difluoro-[2-fluoro-4-[5-(hexoxymethyl)thian-2-yl]phenyl]methoxy]-2,6-difluorophenyl]-difluoromethoxy]-2,6-difluorobenzonitrile

C33H30F9NO3S — CID 122500737

About 4-[[4-[difluoro-[2-fluoro-4-[5-(hexoxymethyl)thian-2-yl]phenyl]methoxy]-2,6-difluorophenyl]-difluoromethoxy]-2,6-difluorobenzonitrile

4-[[4-[difluoro-[2-fluoro-4-[5-(hexoxymethyl)thian-2-yl]phenyl]methoxy]-2,6-difluorophenyl]-difluoromethoxy]-2,6-difluorobenzonitrile (PubChem CID 122500737) has the molecular formula C33H30F9NO3S and a molecular weight of 691.66 g/mol. Its IUPAC name is 4-[[4-[difluoro-[2-fluoro-4-[5-(hexoxymethyl)thian-2-yl]phenyl]methoxy]-2,6-difluorophenyl]-difluoromethoxy]-2,6-difluorobenzonitrile.

Molecular Properties

• Compound Name: 4-[[4-[difluoro-[2-fluoro-4-[5-(hexoxymethyl)thian-2-yl]phenyl]methoxy]-2,6-difluorophenyl]-difluoromethoxy]-2,6-difluorobenzonitrile
• PubChem CID: 122500737
• Molecular Formula: C33H30F9NO3S
• Molecular Weight: 691.66 g/mol
• Exact Mass: 691.18
• IUPAC Name: 4-[[4-[difluoro-[2-fluoro-4-[5-(hexoxymethyl)thian-2-yl]phenyl]methoxy]-2,6-difluorophenyl]-difluoromethoxy]-2,6-difluorobenzonitrile
• SMILES: CCCCCCOCC1CCC(c2ccc(C(F)(F)Oc3cc(F)c(C(F)(F)Oc4cc(F)c(C#N)c(F)c4)c(F)c3)c(F)c2)SC1
• InChI: InChI=1S/C33H30F9NO3S/c1-2-3-4-5-10-44-17-19-6-9-30(47-18-19)20-7-8-24(27(36)11-20)32(39,40)45-22-14-28(37)31(29(38)15-22)33(41,42)46-21-12-25(34)23(16-43)26(35)13-21/h7-8,11-15,19,30H,2-6,9-10,17-18H2,1H3
• InChIKey: PZNXZYQLXUSFKK-UHFFFAOYSA-N
• XLogP: 10.29
• TPSA: 51.48 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	691.66
LogP ≤ 5	10.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[difluoro-[2-fluoro-4-[5-(hexoxymethyl)thian-2-yl]phenyl]methoxy]-2,6-difluorophenyl]-difluoromethoxy]-2,6-difluorobenzonitrile?

The IUPAC name of 4-[[4-[difluoro-[2-fluoro-4-[5-(hexoxymethyl)thian-2-yl]phenyl]methoxy]-2,6-difluorophenyl]-difluoromethoxy]-2,6-difluorobenzonitrile (CID 122500737) is 4-[[4-[difluoro-[2-fluoro-4-[5-(hexoxymethyl)thian-2-yl]phenyl]methoxy]-2,6-difluorophenyl]-difluoromethoxy]-2,6-difluorobenzonitrile.

What is the SMILES notation for 4-[[4-[difluoro-[2-fluoro-4-[5-(hexoxymethyl)thian-2-yl]phenyl]methoxy]-2,6-difluorophenyl]-difluoromethoxy]-2,6-difluorobenzonitrile?

The canonical SMILES for 4-[[4-[difluoro-[2-fluoro-4-[5-(hexoxymethyl)thian-2-yl]phenyl]methoxy]-2,6-difluorophenyl]-difluoromethoxy]-2,6-difluorobenzonitrile is CCCCCCOCC1CCC(c2ccc(C(F)(F)Oc3cc(F)c(C(F)(F)Oc4cc(F)c(C#N)c(F)c4)c(F)c3)c(F)c2)SC1.

What is the InChIKey of 4-[[4-[difluoro-[2-fluoro-4-[5-(hexoxymethyl)thian-2-yl]phenyl]methoxy]-2,6-difluorophenyl]-difluoromethoxy]-2,6-difluorobenzonitrile?

The InChIKey is PZNXZYQLXUSFKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30F9NO3S/c1-2-3-4-5-10-44-17-19-6-9-30(47-18-19)20-7-8-24(27(36)11-20)32(39,40)45-22-14-28(37)31(29(38)15-22)33(41,42)46-21-12-25(34)23(16-43)26(35)13-21/h7-8,11-15,19,30H,2-6,9-10,17-18H2,1H3.

What are the key properties of 4-[[4-[difluoro-[2-fluoro-4-[5-(hexoxymethyl)thian-2-yl]phenyl]methoxy]-2,6-difluorophenyl]-difluoromethoxy]-2,6-difluorobenzonitrile?

4-[[4-[difluoro-[2-fluoro-4-[5-(hexoxymethyl)thian-2-yl]phenyl]methoxy]-2,6-difluorophenyl]-difluoromethoxy]-2,6-difluorobenzonitrile has a molecular weight of 691.66 g/mol, XLogP of 10.29, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-[difluoro-[2-fluoro-4-[5-(hexoxymethyl)thian-2-yl]phenyl]methoxy]-2,6-difluorophenyl]-difluoromethoxy]-2,6-difluorobenzonitrile is sourced from PubChem (CID 122500737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).