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

C36H35F6NO — CID 59328417

IUPAC4-[4-[[4-[4-(4-but-3-enylcyclohexyl)cyclohexyl]-2,6-difluorophenyl]-difluoromethoxy]-2-fluorophenyl]-2-fluorobenzonitrile
SMILESC=CCCC1CCC(C2CCC(c3cc(F)c(C(F)(F)Oc4ccc(-c5ccc(C#N)c(F)c5)c(F)c4)c(F)c3)CC2)CC1
InChIInChI=1S/C36H35F6NO/c1-2-3-4-22-5-7-23(8-6-22)24-9-11-25(12-10-24)28-18-33(39)35(34(40)19-28)36(41,42)44-29-15-16-30(32(38)20-29)26-13-14-27(21-43)31(37)17-26/h2,13-20,22-25H,1,3-12H2
InChIKeyMDELRQJAUBSGRS-UHFFFAOYSA-N
MW611.67 g/mol
LogP10.96
Rot. Bonds9

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

4-[4-[[4-[4-(4-but-3-enylcyclohexyl)cyclohexyl]-2,6-difluorophenyl]-difluoromethoxy]-2-fluorophenyl]-2-fluorobenzonitrile (PubChem CID 59328417) has the molecular formula C36H35F6NO and a molecular weight of 611.67 g/mol. Its IUPAC name is 4-[4-[[4-[4-(4-but-3-enylcyclohexyl)cyclohexyl]-2,6-difluorophenyl]-difluoromethoxy]-2-fluorophenyl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name4-[4-[[4-[4-(4-but-3-enylcyclohexyl)cyclohexyl]-2,6-difluorophenyl]-difluoromethoxy]-2-fluorophenyl]-2-fluorobenzonitrile
PubChem CID59328417
Molecular FormulaC36H35F6NO
Molecular Weight611.67 g/mol
Exact Mass611.26
IUPAC Name4-[4-[[4-[4-(4-but-3-enylcyclohexyl)cyclohexyl]-2,6-difluorophenyl]-difluoromethoxy]-2-fluorophenyl]-2-fluorobenzonitrile
SMILESC=CCCC1CCC(C2CCC(c3cc(F)c(C(F)(F)Oc4ccc(-c5ccc(C#N)c(F)c5)c(F)c4)c(F)c3)CC2)CC1
InChIInChI=1S/C36H35F6NO/c1-2-3-4-22-5-7-23(8-6-22)24-9-11-25(12-10-24)28-18-33(39)35(34(40)19-28)36(41,42)44-29-15-16-30(32(38)20-29)26-13-14-27(21-43)31(37)17-26/h2,13-20,22-25H,1,3-12H2
InChIKeyMDELRQJAUBSGRS-UHFFFAOYSA-N
XLogP10.96
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.67
LogP ≤ 510.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[[4-[4-[4-(4-but-3-enylphenyl)-2-fluorophenyl]-2-fluorophenyl]-2,6-difluorophenyl]-difluoromethoxy]-2-fluorobenzonitrile
CID 59328863
5-(4-but-3-enylcyclohexyl)-2-[4-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-3,5-difluorophenyl]-1,3-dioxane
CID 59330021
4-[[2,6-difluoro-4-[2-fluoro-4-[5-(4-pentylcyclohexyl)pyrimidin-2-yl]phenyl]phenyl]-difluoromethoxy]-2-fluorobenzonitrile
CID 58383569
2-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-1,3-difluoro-5-[2-fluoro-4-(4-pent-4-enylcyclohexyl)phenyl]benzene
CID 59330015
4-[4-[[2,6-difluoro-4-[5-(4-pentylcyclohexyl)-2-pyridinyl]phenyl]-difluoromethoxy]-2-fluorophenyl]-2-fluorobenzonitrile
CID 58383698
2-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-1,3-difluoro-5-[4-(4-propylcyclohexyl)cyclohexyl]benzene
CID 59328288
5-(4-but-3-enylcyclohexyl)-2-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-3-fluorophenyl]pyrimidine
CID 58383723
2-[difluoro-[3-fluoro-4-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]phenoxy]methyl]-5-(4-ethenylcyclohexyl)-1,3-difluorobenzene
CID 59327945
4-[4-[4-[[2,6-difluoro-4-(5-pentyl-1,3-dioxan-2-yl)phenyl]-difluoromethoxy]-2-fluorophenyl]-2-fluorophenyl]-2-fluorobenzonitrile
CID 59328029
2-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-1,3-difluoro-5-[4-(4-hexylcyclohexyl)cyclohexyl]benzene
CID 59329654
2-[difluoro-[3-fluoro-4-(trifluoromethoxy)phenoxy]methyl]-1,3-difluoro-5-[2-fluoro-4-[2-fluoro-4-(4-prop-2-enylcyclohexyl)phenyl]phenyl]benzene
CID 59329402
4-[4-[[2,6-difluoro-4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]phenyl]-difluoromethoxy]-2-fluorophenyl]benzonitrile
CID 59328707

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[4-[4-(4-but-3-enylcyclohexyl)cyclohexyl]-2,6-difluorophenyl]-difluoromethoxy]-2-fluorophenyl]-2-fluorobenzonitrile?
The IUPAC name of 4-[4-[[4-[4-(4-but-3-enylcyclohexyl)cyclohexyl]-2,6-difluorophenyl]-difluoromethoxy]-2-fluorophenyl]-2-fluorobenzonitrile (CID 59328417) is 4-[4-[[4-[4-(4-but-3-enylcyclohexyl)cyclohexyl]-2,6-difluorophenyl]-difluoromethoxy]-2-fluorophenyl]-2-fluorobenzonitrile.
What is the SMILES notation for 4-[4-[[4-[4-(4-but-3-enylcyclohexyl)cyclohexyl]-2,6-difluorophenyl]-difluoromethoxy]-2-fluorophenyl]-2-fluorobenzonitrile?
The canonical SMILES for 4-[4-[[4-[4-(4-but-3-enylcyclohexyl)cyclohexyl]-2,6-difluorophenyl]-difluoromethoxy]-2-fluorophenyl]-2-fluorobenzonitrile is C=CCCC1CCC(C2CCC(c3cc(F)c(C(F)(F)Oc4ccc(-c5ccc(C#N)c(F)c5)c(F)c4)c(F)c3)CC2)CC1.
What is the InChIKey of 4-[4-[[4-[4-(4-but-3-enylcyclohexyl)cyclohexyl]-2,6-difluorophenyl]-difluoromethoxy]-2-fluorophenyl]-2-fluorobenzonitrile?
The InChIKey is MDELRQJAUBSGRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H35F6NO/c1-2-3-4-22-5-7-23(8-6-22)24-9-11-25(12-10-24)28-18-33(39)35(34(40)19-28)36(41,42)44-29-15-16-30(32(38)20-29)26-13-14-27(21-43)31(37)17-26/h2,13-20,22-25H,1,3-12H2.
What are the key properties of 4-[4-[[4-[4-(4-but-3-enylcyclohexyl)cyclohexyl]-2,6-difluorophenyl]-difluoromethoxy]-2-fluorophenyl]-2-fluorobenzonitrile?
4-[4-[[4-[4-(4-but-3-enylcyclohexyl)cyclohexyl]-2,6-difluorophenyl]-difluoromethoxy]-2-fluorophenyl]-2-fluorobenzonitrile has a molecular weight of 611.67 g/mol, XLogP of 10.96, 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-enylcyclohexyl)cyclohexyl]-2,6-difluorophenyl]-difluoromethoxy]-2-fluorophenyl]-2-fluorobenzonitrile is sourced from PubChem (CID 59328417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).