4-[4-[4-[[2,6-difluoro-4-(4-pentylphenyl)phenyl]-difluoromethoxy]phenyl]-2-fluorophenyl]benzonitrile

C37H28F5NO — CID 59328759

IUPAC4-[4-[4-[[2,6-difluoro-4-(4-pentylphenyl)phenyl]-difluoromethoxy]phenyl]-2-fluorophenyl]benzonitrile
SMILESCCCCCc1ccc(-c2cc(F)c(C(F)(F)Oc3ccc(-c4ccc(-c5ccc(C#N)cc5)c(F)c4)cc3)c(F)c2)cc1
InChIInChI=1S/C37H28F5NO/c1-2-3-4-5-24-6-10-27(11-7-24)30-21-34(39)36(35(40)22-30)37(41,42)44-31-17-14-26(15-18-31)29-16-19-32(33(38)20-29)28-12-8-25(23-43)9-13-28/h6-22H,2-5H2,1H3
InChIKeyMHQDNHGCPIFDBA-UHFFFAOYSA-N
MW597.63 g/mol
LogP10.84
Rot. Bonds10

About 4-[4-[4-[[2,6-difluoro-4-(4-pentylphenyl)phenyl]-difluoromethoxy]phenyl]-2-fluorophenyl]benzonitrile

4-[4-[4-[[2,6-difluoro-4-(4-pentylphenyl)phenyl]-difluoromethoxy]phenyl]-2-fluorophenyl]benzonitrile (PubChem CID 59328759) has the molecular formula C37H28F5NO and a molecular weight of 597.63 g/mol. Its IUPAC name is 4-[4-[4-[[2,6-difluoro-4-(4-pentylphenyl)phenyl]-difluoromethoxy]phenyl]-2-fluorophenyl]benzonitrile.

Molecular Properties

Compound Name4-[4-[4-[[2,6-difluoro-4-(4-pentylphenyl)phenyl]-difluoromethoxy]phenyl]-2-fluorophenyl]benzonitrile
PubChem CID59328759
Molecular FormulaC37H28F5NO
Molecular Weight597.63 g/mol
Exact Mass597.21
IUPAC Name4-[4-[4-[[2,6-difluoro-4-(4-pentylphenyl)phenyl]-difluoromethoxy]phenyl]-2-fluorophenyl]benzonitrile
SMILESCCCCCc1ccc(-c2cc(F)c(C(F)(F)Oc3ccc(-c4ccc(-c5ccc(C#N)cc5)c(F)c4)cc3)c(F)c2)cc1
InChIInChI=1S/C37H28F5NO/c1-2-3-4-5-24-6-10-27(11-7-24)30-21-34(39)36(35(40)22-30)37(41,42)44-31-17-14-26(15-18-31)29-16-19-32(33(38)20-29)28-12-8-25(23-43)9-13-28/h6-22H,2-5H2,1H3
InChIKeyMHQDNHGCPIFDBA-UHFFFAOYSA-N
XLogP10.84
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.63
LogP ≤ 510.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[difluoro-[4-(trifluoromethoxy)phenoxy]methyl]-1,3-difluoro-5-[2-fluoro-4-(4-pentylphenyl)phenyl]benzene
CID 175685533
4-[4-[4-[4-[difluoro-(4-pentylphenyl)methoxy]-2-fluorophenyl]-2-fluorophenyl]-2-fluorophenyl]benzonitrile
CID 59328723
5-(4-butylphenyl)-2-[difluoro-[4-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]phenoxy]methyl]-1,3-difluorobenzene
CID 59328366
2-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-1,3-difluoro-5-[4-(4-pentylphenyl)phenyl]benzene
CID 59329629
5-[4-(4-decylphenyl)-2-fluorophenyl]-2-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-1,3-difluorobenzene
CID 59327951
2-[[4-[3,5-difluoro-4-(1,1,2-trifluoroethyl)phenyl]-3-fluorophenoxy]-difluoromethyl]-1,3-difluoro-5-[2-fluoro-4-(4-pentylphenyl)phenyl]benzene
CID 59328010
2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluoro-5-[4-[4-(2-fluoro-4-pentylphenyl)phenyl]phenyl]benzene
CID 59328163
5-(4-butylphenyl)-2-[difluoro-[4-[3-fluoro-4-[3-fluoro-4-(trifluoromethoxy)phenyl]phenyl]phenoxy]methyl]-1,3-difluorobenzene
CID 59328758
2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluoro-5-[2-fluoro-4-[2-fluoro-4-(4-heptylphenyl)phenyl]phenyl]benzene
CID 59329495
2-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-5-[2,6-difluoro-4-(4-heptylphenyl)phenyl]-1,3-difluorobenzene
CID 59328905
2-[difluoro-[3-fluoro-4-[3-fluoro-4-[3-fluoro-4-(fluoromethyl)phenyl]phenyl]phenoxy]methyl]-1,3-difluoro-5-(4-pentylphenyl)benzene
CID 59329135
4-[4-[4-[4-[difluoro-(4-pentylphenyl)methoxy]-2-fluorophenyl]phenyl]-2-fluorophenyl]-2-fluorobenzonitrile
CID 59328600

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-[[2,6-difluoro-4-(4-pentylphenyl)phenyl]-difluoromethoxy]phenyl]-2-fluorophenyl]benzonitrile?
The IUPAC name of 4-[4-[4-[[2,6-difluoro-4-(4-pentylphenyl)phenyl]-difluoromethoxy]phenyl]-2-fluorophenyl]benzonitrile (CID 59328759) is 4-[4-[4-[[2,6-difluoro-4-(4-pentylphenyl)phenyl]-difluoromethoxy]phenyl]-2-fluorophenyl]benzonitrile.
What is the SMILES notation for 4-[4-[4-[[2,6-difluoro-4-(4-pentylphenyl)phenyl]-difluoromethoxy]phenyl]-2-fluorophenyl]benzonitrile?
The canonical SMILES for 4-[4-[4-[[2,6-difluoro-4-(4-pentylphenyl)phenyl]-difluoromethoxy]phenyl]-2-fluorophenyl]benzonitrile is CCCCCc1ccc(-c2cc(F)c(C(F)(F)Oc3ccc(-c4ccc(-c5ccc(C#N)cc5)c(F)c4)cc3)c(F)c2)cc1.
What is the InChIKey of 4-[4-[4-[[2,6-difluoro-4-(4-pentylphenyl)phenyl]-difluoromethoxy]phenyl]-2-fluorophenyl]benzonitrile?
The InChIKey is MHQDNHGCPIFDBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H28F5NO/c1-2-3-4-5-24-6-10-27(11-7-24)30-21-34(39)36(35(40)22-30)37(41,42)44-31-17-14-26(15-18-31)29-16-19-32(33(38)20-29)28-12-8-25(23-43)9-13-28/h6-22H,2-5H2,1H3.
What are the key properties of 4-[4-[4-[[2,6-difluoro-4-(4-pentylphenyl)phenyl]-difluoromethoxy]phenyl]-2-fluorophenyl]benzonitrile?
4-[4-[4-[[2,6-difluoro-4-(4-pentylphenyl)phenyl]-difluoromethoxy]phenyl]-2-fluorophenyl]benzonitrile has a molecular weight of 597.63 g/mol, XLogP of 10.84, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-[[2,6-difluoro-4-(4-pentylphenyl)phenyl]-difluoromethoxy]phenyl]-2-fluorophenyl]benzonitrile is sourced from PubChem (CID 59328759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).