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

C36H38F6O3 — CID 88990958

IUPAC1-[4-[2-[4-[3,5-difluoro-4-(3,4,5-trifluorophenyl)phenyl]-3-fluorophenyl]ethyl]cyclohexyl]-4-pentyl-2,6,7-trioxabicyclo[2.2.2]octane
SMILESCCCCCC12COC(C3CCC(CCc4ccc(-c5cc(F)c(-c6cc(F)c(F)c(F)c6)c(F)c5)c(F)c4)CC3)(OC1)OC2
InChIInChI=1S/C36H38F6O3/c1-2-3-4-13-35-19-43-36(44-20-35,45-21-35)26-10-7-22(8-11-26)5-6-23-9-12-27(28(37)14-23)24-15-29(38)33(30(39)16-24)25-17-31(40)34(42)32(41)18-25/h9,12,14-18,22,26H,2-8,10-11,13,19-21H2,1H3
InChIKeyGEXSYWWBIGXCOO-UHFFFAOYSA-N
MW632.69 g/mol
LogP9.89
Rot. Bonds10

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

1-[4-[2-[4-[3,5-difluoro-4-(3,4,5-trifluorophenyl)phenyl]-3-fluorophenyl]ethyl]cyclohexyl]-4-pentyl-2,6,7-trioxabicyclo[2.2.2]octane (PubChem CID 88990958) has the molecular formula C36H38F6O3 and a molecular weight of 632.69 g/mol. Its IUPAC name is 1-[4-[2-[4-[3,5-difluoro-4-(3,4,5-trifluorophenyl)phenyl]-3-fluorophenyl]ethyl]cyclohexyl]-4-pentyl-2,6,7-trioxabicyclo[2.2.2]octane.

Molecular Properties

Compound Name1-[4-[2-[4-[3,5-difluoro-4-(3,4,5-trifluorophenyl)phenyl]-3-fluorophenyl]ethyl]cyclohexyl]-4-pentyl-2,6,7-trioxabicyclo[2.2.2]octane
PubChem CID88990958
Molecular FormulaC36H38F6O3
Molecular Weight632.69 g/mol
Exact Mass632.27
IUPAC Name1-[4-[2-[4-[3,5-difluoro-4-(3,4,5-trifluorophenyl)phenyl]-3-fluorophenyl]ethyl]cyclohexyl]-4-pentyl-2,6,7-trioxabicyclo[2.2.2]octane
SMILESCCCCCC12COC(C3CCC(CCc4ccc(-c5cc(F)c(-c6cc(F)c(F)c(F)c6)c(F)c5)c(F)c4)CC3)(OC1)OC2
InChIInChI=1S/C36H38F6O3/c1-2-3-4-13-35-19-43-36(44-20-35,45-21-35)26-10-7-22(8-11-26)5-6-23-9-12-27(28(37)14-23)24-15-29(38)33(30(39)16-24)25-17-31(40)34(42)32(41)18-25/h9,12,14-18,22,26H,2-8,10-11,13,19-21H2,1H3
InChIKeyGEXSYWWBIGXCOO-UHFFFAOYSA-N
XLogP9.89
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.69
LogP ≤ 59.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[4-[3,5-difluoro-4-(3,4,5-trifluorophenyl)phenyl]-3-fluorophenyl]ethyl]cyclohexyl]-4-pentyl-2,6,7-trioxabicyclo[2.2.2]octane?
The IUPAC name of 1-[4-[2-[4-[3,5-difluoro-4-(3,4,5-trifluorophenyl)phenyl]-3-fluorophenyl]ethyl]cyclohexyl]-4-pentyl-2,6,7-trioxabicyclo[2.2.2]octane (CID 88990958) is 1-[4-[2-[4-[3,5-difluoro-4-(3,4,5-trifluorophenyl)phenyl]-3-fluorophenyl]ethyl]cyclohexyl]-4-pentyl-2,6,7-trioxabicyclo[2.2.2]octane.
What is the SMILES notation for 1-[4-[2-[4-[3,5-difluoro-4-(3,4,5-trifluorophenyl)phenyl]-3-fluorophenyl]ethyl]cyclohexyl]-4-pentyl-2,6,7-trioxabicyclo[2.2.2]octane?
The canonical SMILES for 1-[4-[2-[4-[3,5-difluoro-4-(3,4,5-trifluorophenyl)phenyl]-3-fluorophenyl]ethyl]cyclohexyl]-4-pentyl-2,6,7-trioxabicyclo[2.2.2]octane is CCCCCC12COC(C3CCC(CCc4ccc(-c5cc(F)c(-c6cc(F)c(F)c(F)c6)c(F)c5)c(F)c4)CC3)(OC1)OC2.
What is the InChIKey of 1-[4-[2-[4-[3,5-difluoro-4-(3,4,5-trifluorophenyl)phenyl]-3-fluorophenyl]ethyl]cyclohexyl]-4-pentyl-2,6,7-trioxabicyclo[2.2.2]octane?
The InChIKey is GEXSYWWBIGXCOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H38F6O3/c1-2-3-4-13-35-19-43-36(44-20-35,45-21-35)26-10-7-22(8-11-26)5-6-23-9-12-27(28(37)14-23)24-15-29(38)33(30(39)16-24)25-17-31(40)34(42)32(41)18-25/h9,12,14-18,22,26H,2-8,10-11,13,19-21H2,1H3.
What are the key properties of 1-[4-[2-[4-[3,5-difluoro-4-(3,4,5-trifluorophenyl)phenyl]-3-fluorophenyl]ethyl]cyclohexyl]-4-pentyl-2,6,7-trioxabicyclo[2.2.2]octane?
1-[4-[2-[4-[3,5-difluoro-4-(3,4,5-trifluorophenyl)phenyl]-3-fluorophenyl]ethyl]cyclohexyl]-4-pentyl-2,6,7-trioxabicyclo[2.2.2]octane has a molecular weight of 632.69 g/mol, XLogP of 9.89, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-[4-[3,5-difluoro-4-(3,4,5-trifluorophenyl)phenyl]-3-fluorophenyl]ethyl]cyclohexyl]-4-pentyl-2,6,7-trioxabicyclo[2.2.2]octane is sourced from PubChem (CID 88990958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).