1-[4-(3,5-difluoro-4-octan-2-yloxyphenyl)phenyl]-4-propylbicyclo[2.2.2]octane

C31H42F2O — CID 20816614

IUPAC1-[4-(3,5-difluoro-4-octan-2-yloxyphenyl)phenyl]-4-propylbicyclo[2.2.2]octane
SMILESCCCCCCC(C)Oc1c(F)cc(-c2ccc(C34CCC(CCC)(CC3)CC4)cc2)cc1F
InChIInChI=1S/C31H42F2O/c1-4-6-7-8-9-23(3)34-29-27(32)21-25(22-28(29)33)24-10-12-26(13-11-24)31-18-15-30(14-5-2,16-19-31)17-20-31/h10-13,21-23H,4-9,14-20H2,1-3H3
InChIKeyWMEJRMJDHIVBIO-UHFFFAOYSA-N
MW468.67 g/mol
LogP9.76
Rot. Bonds11

About 1-[4-(3,5-difluoro-4-octan-2-yloxyphenyl)phenyl]-4-propylbicyclo[2.2.2]octane

1-[4-(3,5-difluoro-4-octan-2-yloxyphenyl)phenyl]-4-propylbicyclo[2.2.2]octane (PubChem CID 20816614) has the molecular formula C31H42F2O and a molecular weight of 468.67 g/mol. Its IUPAC name is 1-[4-(3,5-difluoro-4-octan-2-yloxyphenyl)phenyl]-4-propylbicyclo[2.2.2]octane.

Molecular Properties

Compound Name1-[4-(3,5-difluoro-4-octan-2-yloxyphenyl)phenyl]-4-propylbicyclo[2.2.2]octane
PubChem CID20816614
Molecular FormulaC31H42F2O
Molecular Weight468.67 g/mol
Exact Mass468.32
IUPAC Name1-[4-(3,5-difluoro-4-octan-2-yloxyphenyl)phenyl]-4-propylbicyclo[2.2.2]octane
SMILESCCCCCCC(C)Oc1c(F)cc(-c2ccc(C34CCC(CCC)(CC3)CC4)cc2)cc1F
InChIInChI=1S/C31H42F2O/c1-4-6-7-8-9-23(3)34-29-27(32)21-25(22-28(29)33)24-10-12-26(13-11-24)31-18-15-30(14-5-2,16-19-31)17-20-31/h10-13,21-23H,4-9,14-20H2,1-3H3
InChIKeyWMEJRMJDHIVBIO-UHFFFAOYSA-N
XLogP9.76
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.67
LogP ≤ 59.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1,3-difluoro-5-[4-[4-[(E)-3-methylpent-1-enyl]cyclohexyl]phenyl]-2-octan-2-yloxybenzene
CID 20750952
4-[4-(3,5-difluoro-4-nonan-2-yloxyphenyl)phenyl]-1-(4-fluoropentyl)silinane
CID 173311068
1-[(2R)-octan-2-yl]oxy-4-[4-[(2R)-octan-2-yl]oxyphenyl]benzene
CID 139721951
1-propyl-4-[4-[4-(4,4,4-trifluorobutoxy)phenyl]phenyl]bicyclo[2.2.2]octane
CID 54559106
1-[4-(3,5-difluoro-4-propan-2-yloxyphenyl)phenyl]-4-pentylbicyclo[2.2.2]octane;1-(2-ethynylheptyl)-2,3-difluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]benzene;14-(4-methylcyclohexyl)-12,16-dioxapentacyclo[15.8.0.02,11.03,8.020,25]pentacosa-1(17),2(11),3,5,7,9,18,20,22,24-decaene
CID 163422511
2-fluoro-4-(4-nonyl-1-bicyclo[2.2.2]octanyl)benzonitrile
CID 19849379
1-heptyl-4-[4-[4-[(E)-oct-2-enoxy]phenyl]phenyl]bicyclo[2.2.2]octane
CID 21257786
2-decan-2-yloxy-1,3-difluoro-5-[4-(4-propylcyclohexyl)cyclohexyl]benzene
CID 20683472
1-(3-fluoro-2-octan-2-yloxyphenyl)ethanone
CID 114058524
1-pentyl-4-[4-[4-(4,4,4-trifluorobut-2-enoxy)phenyl]phenyl]bicyclo[2.2.2]octane
CID 70191386
1-[4-[4-[(E)-oct-2-enoxy]phenyl]phenyl]-4-pentylbicyclo[2.2.2]octane
CID 21257781
1-but-3-en-2-yl-3-fluoro-2-nonan-2-yloxybenzene
CID 54214742

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3,5-difluoro-4-octan-2-yloxyphenyl)phenyl]-4-propylbicyclo[2.2.2]octane?
The IUPAC name of 1-[4-(3,5-difluoro-4-octan-2-yloxyphenyl)phenyl]-4-propylbicyclo[2.2.2]octane (CID 20816614) is 1-[4-(3,5-difluoro-4-octan-2-yloxyphenyl)phenyl]-4-propylbicyclo[2.2.2]octane.
What is the SMILES notation for 1-[4-(3,5-difluoro-4-octan-2-yloxyphenyl)phenyl]-4-propylbicyclo[2.2.2]octane?
The canonical SMILES for 1-[4-(3,5-difluoro-4-octan-2-yloxyphenyl)phenyl]-4-propylbicyclo[2.2.2]octane is CCCCCCC(C)Oc1c(F)cc(-c2ccc(C34CCC(CCC)(CC3)CC4)cc2)cc1F.
What is the InChIKey of 1-[4-(3,5-difluoro-4-octan-2-yloxyphenyl)phenyl]-4-propylbicyclo[2.2.2]octane?
The InChIKey is WMEJRMJDHIVBIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H42F2O/c1-4-6-7-8-9-23(3)34-29-27(32)21-25(22-28(29)33)24-10-12-26(13-11-24)31-18-15-30(14-5-2,16-19-31)17-20-31/h10-13,21-23H,4-9,14-20H2,1-3H3.
What are the key properties of 1-[4-(3,5-difluoro-4-octan-2-yloxyphenyl)phenyl]-4-propylbicyclo[2.2.2]octane?
1-[4-(3,5-difluoro-4-octan-2-yloxyphenyl)phenyl]-4-propylbicyclo[2.2.2]octane has a molecular weight of 468.67 g/mol, XLogP of 9.76, 11 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3,5-difluoro-4-octan-2-yloxyphenyl)phenyl]-4-propylbicyclo[2.2.2]octane is sourced from PubChem (CID 20816614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).