4-[4-[4-[4-[difluoro-(4-pentylphenyl)methoxy]-2-fluorophenyl]-2-fluorophenyl]-2-fluorophenyl]benzonitrile

C37H28F5NO — CID 59328723

IUPAC4-[4-[4-[4-[difluoro-(4-pentylphenyl)methoxy]-2-fluorophenyl]-2-fluorophenyl]-2-fluorophenyl]benzonitrile
SMILESCCCCCc1ccc(C(F)(F)Oc2ccc(-c3ccc(-c4ccc(-c5ccc(C#N)cc5)c(F)c4)c(F)c3)c(F)c2)cc1
InChIInChI=1S/C37H28F5NO/c1-2-3-4-5-24-8-14-29(15-9-24)37(41,42)44-30-16-19-33(36(40)22-30)28-13-18-32(35(39)21-28)27-12-17-31(34(38)20-27)26-10-6-25(23-43)7-11-26/h6-22H,2-5H2,1H3
InChIKeyZMZRTTCLRTYXGY-UHFFFAOYSA-N
MW597.63 g/mol
LogP10.84
Rot. Bonds10

About 4-[4-[4-[4-[difluoro-(4-pentylphenyl)methoxy]-2-fluorophenyl]-2-fluorophenyl]-2-fluorophenyl]benzonitrile

4-[4-[4-[4-[difluoro-(4-pentylphenyl)methoxy]-2-fluorophenyl]-2-fluorophenyl]-2-fluorophenyl]benzonitrile (PubChem CID 59328723) has the molecular formula C37H28F5NO and a molecular weight of 597.63 g/mol. Its IUPAC name is 4-[4-[4-[4-[difluoro-(4-pentylphenyl)methoxy]-2-fluorophenyl]-2-fluorophenyl]-2-fluorophenyl]benzonitrile.

Molecular Properties

Compound Name4-[4-[4-[4-[difluoro-(4-pentylphenyl)methoxy]-2-fluorophenyl]-2-fluorophenyl]-2-fluorophenyl]benzonitrile
PubChem CID59328723
Molecular FormulaC37H28F5NO
Molecular Weight597.63 g/mol
Exact Mass597.21
IUPAC Name4-[4-[4-[4-[difluoro-(4-pentylphenyl)methoxy]-2-fluorophenyl]-2-fluorophenyl]-2-fluorophenyl]benzonitrile
SMILESCCCCCc1ccc(C(F)(F)Oc2ccc(-c3ccc(-c4ccc(-c5ccc(C#N)cc5)c(F)c4)c(F)c3)c(F)c2)cc1
InChIInChI=1S/C37H28F5NO/c1-2-3-4-5-24-8-14-29(15-9-24)37(41,42)44-30-16-19-33(36(40)22-30)28-13-18-32(35(39)21-28)27-12-17-31(34(38)20-27)26-10-6-25(23-43)7-11-26/h6-22H,2-5H2,1H3
InChIKeyZMZRTTCLRTYXGY-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

4-[4-[4-[4-[difluoro-(4-pentylphenyl)methoxy]-2-fluorophenyl]phenyl]-2-fluorophenyl]-2-fluorobenzonitrile
CID 59328600
4-[difluoro-(4-pentylphenyl)methoxy]-1-[4-[4-(3,4-difluorophenyl)-3-fluorophenyl]phenyl]-2-fluorobenzene
CID 59329880
4-[4-[4-[[2,6-difluoro-4-(4-pentylphenyl)phenyl]-difluoromethoxy]phenyl]-2-fluorophenyl]benzonitrile
CID 59328759
1-[4-[difluoro-[3-fluoro-4-(trifluoromethyl)phenoxy]methyl]phenyl]-2-fluoro-4-[2-fluoro-4-(4-pentylphenyl)phenyl]benzene
CID 59329197
1-[4-[difluoro-[3-fluoro-4-(trifluoromethoxy)phenoxy]methyl]phenyl]-2-fluoro-4-[4-(4-pentylphenyl)phenyl]benzene
CID 59328660
5-[4-[4-[4-[difluoro-(4-pentylphenyl)methoxy]phenyl]-2-fluorophenyl]-2-fluorophenyl]-1,3-difluoro-2-propylbenzene
CID 59328953
5-[difluoro-[4-[2-fluoro-4-[2-fluoro-4-(4-pentylphenyl)phenyl]phenyl]phenyl]methoxy]-1,3-difluoro-2-(fluoromethoxy)benzene
CID 59328303
4-[4-[4-[difluoro-(4-pentylphenyl)methoxy]phenyl]-2-fluorophenyl]-2-fluoro-1-[3-fluoro-4-(2-fluoroethyl)phenyl]benzene
CID 59329668
1-[4-[[4-[3-(3,4-difluorophenoxy)-3,3-difluoropropyl]-3-fluorophenoxy]-difluoromethyl]phenyl]-2-fluoro-4-(4-pentylphenyl)benzene
CID 59328591
2-[4-[difluoro-[3-fluoro-4-(trifluoromethoxy)phenoxy]methyl]phenyl]-1,3-difluoro-5-[2-fluoro-4-(4-pentylphenyl)phenyl]benzene
CID 59328031
2-[4-[difluoro-[3-fluoro-4-(trifluoromethoxy)phenoxy]methyl]phenyl]-1,3-difluoro-5-[2-fluoro-4-(2-fluoro-4-pentylphenyl)phenyl]benzene
CID 59329909
2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]phenyl]-1,3-difluoro-5-[2-fluoro-4-(2-fluoro-4-pentylphenyl)phenyl]benzene
CID 59329078

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-[4-[difluoro-(4-pentylphenyl)methoxy]-2-fluorophenyl]-2-fluorophenyl]-2-fluorophenyl]benzonitrile?
The IUPAC name of 4-[4-[4-[4-[difluoro-(4-pentylphenyl)methoxy]-2-fluorophenyl]-2-fluorophenyl]-2-fluorophenyl]benzonitrile (CID 59328723) is 4-[4-[4-[4-[difluoro-(4-pentylphenyl)methoxy]-2-fluorophenyl]-2-fluorophenyl]-2-fluorophenyl]benzonitrile.
What is the SMILES notation for 4-[4-[4-[4-[difluoro-(4-pentylphenyl)methoxy]-2-fluorophenyl]-2-fluorophenyl]-2-fluorophenyl]benzonitrile?
The canonical SMILES for 4-[4-[4-[4-[difluoro-(4-pentylphenyl)methoxy]-2-fluorophenyl]-2-fluorophenyl]-2-fluorophenyl]benzonitrile is CCCCCc1ccc(C(F)(F)Oc2ccc(-c3ccc(-c4ccc(-c5ccc(C#N)cc5)c(F)c4)c(F)c3)c(F)c2)cc1.
What is the InChIKey of 4-[4-[4-[4-[difluoro-(4-pentylphenyl)methoxy]-2-fluorophenyl]-2-fluorophenyl]-2-fluorophenyl]benzonitrile?
The InChIKey is ZMZRTTCLRTYXGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H28F5NO/c1-2-3-4-5-24-8-14-29(15-9-24)37(41,42)44-30-16-19-33(36(40)22-30)28-13-18-32(35(39)21-28)27-12-17-31(34(38)20-27)26-10-6-25(23-43)7-11-26/h6-22H,2-5H2,1H3.
What are the key properties of 4-[4-[4-[4-[difluoro-(4-pentylphenyl)methoxy]-2-fluorophenyl]-2-fluorophenyl]-2-fluorophenyl]benzonitrile?
4-[4-[4-[4-[difluoro-(4-pentylphenyl)methoxy]-2-fluorophenyl]-2-fluorophenyl]-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-[4-[difluoro-(4-pentylphenyl)methoxy]-2-fluorophenyl]-2-fluorophenyl]-2-fluorophenyl]benzonitrile is sourced from PubChem (CID 59328723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).