1-[4-[2-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]ethyl]cyclohexyl]-4-propyl-2,6,7-trioxabicyclo[2.2.2]octane

C28H32F4O3 — CID 70810720

IUPAC1-[4-[2-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]ethyl]cyclohexyl]-4-propyl-2,6,7-trioxabicyclo[2.2.2]octane
SMILESCCCC12COC(C3CCC(CCc4ccc(-c5cc(F)c(F)c(F)c5)c(F)c4)CC3)(OC1)OC2
InChIInChI=1S/C28H32F4O3/c1-2-11-27-15-33-28(34-16-27,35-17-27)21-8-5-18(6-9-21)3-4-19-7-10-22(23(29)12-19)20-13-24(30)26(32)25(31)14-20/h7,10,12-14,18,21H,2-6,8-9,11,15-17H2,1H3
InChIKeyQPYUATQZADIIQN-UHFFFAOYSA-N
MW492.55 g/mol
LogP7.17
Rot. Bonds7

About 1-[4-[2-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]ethyl]cyclohexyl]-4-propyl-2,6,7-trioxabicyclo[2.2.2]octane

1-[4-[2-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]ethyl]cyclohexyl]-4-propyl-2,6,7-trioxabicyclo[2.2.2]octane (PubChem CID 70810720) has the molecular formula C28H32F4O3 and a molecular weight of 492.55 g/mol. Its IUPAC name is 1-[4-[2-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]ethyl]cyclohexyl]-4-propyl-2,6,7-trioxabicyclo[2.2.2]octane.

Molecular Properties

Compound Name1-[4-[2-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]ethyl]cyclohexyl]-4-propyl-2,6,7-trioxabicyclo[2.2.2]octane
PubChem CID70810720
Molecular FormulaC28H32F4O3
Molecular Weight492.55 g/mol
Exact Mass492.23
IUPAC Name1-[4-[2-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]ethyl]cyclohexyl]-4-propyl-2,6,7-trioxabicyclo[2.2.2]octane
SMILESCCCC12COC(C3CCC(CCc4ccc(-c5cc(F)c(F)c(F)c5)c(F)c4)CC3)(OC1)OC2
InChIInChI=1S/C28H32F4O3/c1-2-11-27-15-33-28(34-16-27,35-17-27)21-8-5-18(6-9-21)3-4-19-7-10-22(23(29)12-19)20-13-24(30)26(32)25(31)14-20/h7,10,12-14,18,21H,2-6,8-9,11,15-17H2,1H3
InChIKeyQPYUATQZADIIQN-UHFFFAOYSA-N
XLogP7.17
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.55
LogP ≤ 57.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

4-pentyl-1-[4-[2-(3,4,5-trifluorophenyl)ethyl]cyclohexyl]-2,6,7-trioxabicyclo[2.2.2]octane
CID 70810857
2-[2-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]ethyl]-6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 58839855
2-[2-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]ethyl]-5-propyloxolane
CID 58555817
2-[2-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]ethyl]-5-methyl-5-propyl-1,3-dioxan-2-ol
CID 126725287
1-(4-chlorophenyl)-2-fluoro-4-[2-[4-[2-(4-propylphenyl)ethyl]cyclohexyl]ethyl]benzene
CID 54325474
(3,4,5-trifluorophenyl) 2,6-difluoro-4-[2-fluoro-4-[4-(4-pentyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)cyclohexyl]phenyl]benzoate
CID 88990953
1-chloro-2,3,5,6-tetradeuterio-4-[2-fluoro-4-[2-(4-pentylcyclohexyl)ethyl]phenyl]benzene
CID 139724343
2,3-difluoro-1-[2-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]ethyl]-4-[4-(4-pentylcyclohexyl)phenyl]benzene
CID 118859045
1,3-difluoro-5-[2-fluoro-4-[2-(4-methylcyclohexyl)ethyl]phenyl]benzene-2-ide;yttrium(3+)
CID 18720734
2-fluoro-4-[2-(4-propylcyclohexyl)ethyl]-1-[4-(trifluoromethyl)phenyl]benzene
CID 54061362
1-(4-chlorophenyl)-2-fluoro-4-[2-[4-[2-(4-hexylphenyl)ethyl]cyclohexyl]ethyl]benzene
CID 54097147
3-[2-fluoro-4-[2-(4-pentylcyclohexyl)ethyl]phenyl]-6-pentylpyridazine
CID 67787858

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]ethyl]cyclohexyl]-4-propyl-2,6,7-trioxabicyclo[2.2.2]octane?
The IUPAC name of 1-[4-[2-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]ethyl]cyclohexyl]-4-propyl-2,6,7-trioxabicyclo[2.2.2]octane (CID 70810720) is 1-[4-[2-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]ethyl]cyclohexyl]-4-propyl-2,6,7-trioxabicyclo[2.2.2]octane.
What is the SMILES notation for 1-[4-[2-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]ethyl]cyclohexyl]-4-propyl-2,6,7-trioxabicyclo[2.2.2]octane?
The canonical SMILES for 1-[4-[2-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]ethyl]cyclohexyl]-4-propyl-2,6,7-trioxabicyclo[2.2.2]octane is CCCC12COC(C3CCC(CCc4ccc(-c5cc(F)c(F)c(F)c5)c(F)c4)CC3)(OC1)OC2.
What is the InChIKey of 1-[4-[2-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]ethyl]cyclohexyl]-4-propyl-2,6,7-trioxabicyclo[2.2.2]octane?
The InChIKey is QPYUATQZADIIQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32F4O3/c1-2-11-27-15-33-28(34-16-27,35-17-27)21-8-5-18(6-9-21)3-4-19-7-10-22(23(29)12-19)20-13-24(30)26(32)25(31)14-20/h7,10,12-14,18,21H,2-6,8-9,11,15-17H2,1H3.
What are the key properties of 1-[4-[2-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]ethyl]cyclohexyl]-4-propyl-2,6,7-trioxabicyclo[2.2.2]octane?
1-[4-[2-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]ethyl]cyclohexyl]-4-propyl-2,6,7-trioxabicyclo[2.2.2]octane has a molecular weight of 492.55 g/mol, XLogP of 7.17, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]ethyl]cyclohexyl]-4-propyl-2,6,7-trioxabicyclo[2.2.2]octane is sourced from PubChem (CID 70810720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).