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

C34H34F6O3 — CID 88990954

IUPAC1-[4-[4-[3,5-difluoro-4-(3,4,5-trifluorophenyl)phenyl]-3-fluorophenyl]cyclohexyl]-4-pentyl-2,6,7-trioxabicyclo[2.2.2]octane
SMILESCCCCCC12COC(C3CCC(c4ccc(-c5cc(F)c(-c6cc(F)c(F)c(F)c6)c(F)c5)c(F)c4)CC3)(OC1)OC2
InChIInChI=1S/C34H34F6O3/c1-2-3-4-11-33-17-41-34(42-18-33,43-19-33)24-8-5-20(6-9-24)21-7-10-25(26(35)12-21)22-13-27(36)31(28(37)14-22)23-15-29(38)32(40)30(39)16-23/h7,10,12-16,20,24H,2-6,8-9,11,17-19H2,1H3
InChIKeyQFKGBCLJFOZHJS-UHFFFAOYSA-N
MW604.63 g/mol
LogP9.43
Rot. Bonds8

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

1-[4-[4-[3,5-difluoro-4-(3,4,5-trifluorophenyl)phenyl]-3-fluorophenyl]cyclohexyl]-4-pentyl-2,6,7-trioxabicyclo[2.2.2]octane (PubChem CID 88990954) has the molecular formula C34H34F6O3 and a molecular weight of 604.63 g/mol. Its IUPAC name is 1-[4-[4-[3,5-difluoro-4-(3,4,5-trifluorophenyl)phenyl]-3-fluorophenyl]cyclohexyl]-4-pentyl-2,6,7-trioxabicyclo[2.2.2]octane.

Molecular Properties

Compound Name1-[4-[4-[3,5-difluoro-4-(3,4,5-trifluorophenyl)phenyl]-3-fluorophenyl]cyclohexyl]-4-pentyl-2,6,7-trioxabicyclo[2.2.2]octane
PubChem CID88990954
Molecular FormulaC34H34F6O3
Molecular Weight604.63 g/mol
Exact Mass604.24
IUPAC Name1-[4-[4-[3,5-difluoro-4-(3,4,5-trifluorophenyl)phenyl]-3-fluorophenyl]cyclohexyl]-4-pentyl-2,6,7-trioxabicyclo[2.2.2]octane
SMILESCCCCCC12COC(C3CCC(c4ccc(-c5cc(F)c(-c6cc(F)c(F)c(F)c6)c(F)c5)c(F)c4)CC3)(OC1)OC2
InChIInChI=1S/C34H34F6O3/c1-2-3-4-11-33-17-41-34(42-18-33,43-19-33)24-8-5-20(6-9-24)21-7-10-25(26(35)12-21)22-13-27(36)31(28(37)14-22)23-15-29(38)32(40)30(39)16-23/h7,10,12-16,20,24H,2-6,8-9,11,17-19H2,1H3
InChIKeyQFKGBCLJFOZHJS-UHFFFAOYSA-N
XLogP9.43
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.63
LogP ≤ 59.43
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-[4-[3,5-difluoro-4-(3,4,5-trifluorophenyl)phenyl]-3-fluorophenyl]cyclohexyl]-4-pentyl-2,6,7-trioxabicyclo[2.2.2]octane?
The IUPAC name of 1-[4-[4-[3,5-difluoro-4-(3,4,5-trifluorophenyl)phenyl]-3-fluorophenyl]cyclohexyl]-4-pentyl-2,6,7-trioxabicyclo[2.2.2]octane (CID 88990954) is 1-[4-[4-[3,5-difluoro-4-(3,4,5-trifluorophenyl)phenyl]-3-fluorophenyl]cyclohexyl]-4-pentyl-2,6,7-trioxabicyclo[2.2.2]octane.
What is the SMILES notation for 1-[4-[4-[3,5-difluoro-4-(3,4,5-trifluorophenyl)phenyl]-3-fluorophenyl]cyclohexyl]-4-pentyl-2,6,7-trioxabicyclo[2.2.2]octane?
The canonical SMILES for 1-[4-[4-[3,5-difluoro-4-(3,4,5-trifluorophenyl)phenyl]-3-fluorophenyl]cyclohexyl]-4-pentyl-2,6,7-trioxabicyclo[2.2.2]octane is CCCCCC12COC(C3CCC(c4ccc(-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-[4-[3,5-difluoro-4-(3,4,5-trifluorophenyl)phenyl]-3-fluorophenyl]cyclohexyl]-4-pentyl-2,6,7-trioxabicyclo[2.2.2]octane?
The InChIKey is QFKGBCLJFOZHJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34F6O3/c1-2-3-4-11-33-17-41-34(42-18-33,43-19-33)24-8-5-20(6-9-24)21-7-10-25(26(35)12-21)22-13-27(36)31(28(37)14-22)23-15-29(38)32(40)30(39)16-23/h7,10,12-16,20,24H,2-6,8-9,11,17-19H2,1H3.
What are the key properties of 1-[4-[4-[3,5-difluoro-4-(3,4,5-trifluorophenyl)phenyl]-3-fluorophenyl]cyclohexyl]-4-pentyl-2,6,7-trioxabicyclo[2.2.2]octane?
1-[4-[4-[3,5-difluoro-4-(3,4,5-trifluorophenyl)phenyl]-3-fluorophenyl]cyclohexyl]-4-pentyl-2,6,7-trioxabicyclo[2.2.2]octane has a molecular weight of 604.63 g/mol, XLogP of 9.43, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[3,5-difluoro-4-(3,4,5-trifluorophenyl)phenyl]-3-fluorophenyl]cyclohexyl]-4-pentyl-2,6,7-trioxabicyclo[2.2.2]octane is sourced from PubChem (CID 88990954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).