[4-[[3,5-difluoro-4-(trifluoromethoxy)phenoxy]-difluoromethyl]cyclohexyl] 2,6-difluoro-4-[5-[(E)-hept-5-enyl]-1,3-dioxan-2-yl]benzoate

C32H33F9O6 — CID 122577091

IUPAC[4-[[3,5-difluoro-4-(trifluoromethoxy)phenoxy]-difluoromethyl]cyclohexyl] 2,6-difluoro-4-[5-[(E)-hept-5-enyl]-1,3-dioxan-2-yl]benzoate
SMILESC/C=C/CCCCC1COC(c2cc(F)c(C(=O)OC3CCC(C(F)(F)Oc4cc(F)c(OC(F)(F)F)c(F)c4)CC3)c(F)c2)OC1
InChIInChI=1S/C32H33F9O6/c1-2-3-4-5-6-7-18-16-43-30(44-17-18)19-12-23(33)27(24(34)13-19)29(42)45-21-10-8-20(9-11-21)31(37,38)46-22-14-25(35)28(26(36)15-22)47-32(39,40)41/h2-3,12-15,18,20-21,30H,4-11,16-17H2,1H3/b3-2+
InChIKeyDJHORZYLRZSRRF-NSCUHMNNSA-N
MW684.59 g/mol
LogP9.33
Rot. Bonds12

About [4-[[3,5-difluoro-4-(trifluoromethoxy)phenoxy]-difluoromethyl]cyclohexyl] 2,6-difluoro-4-[5-[(E)-hept-5-enyl]-1,3-dioxan-2-yl]benzoate

[4-[[3,5-difluoro-4-(trifluoromethoxy)phenoxy]-difluoromethyl]cyclohexyl] 2,6-difluoro-4-[5-[(E)-hept-5-enyl]-1,3-dioxan-2-yl]benzoate (PubChem CID 122577091) has the molecular formula C32H33F9O6 and a molecular weight of 684.59 g/mol. Its IUPAC name is [4-[[3,5-difluoro-4-(trifluoromethoxy)phenoxy]-difluoromethyl]cyclohexyl] 2,6-difluoro-4-[5-[(E)-hept-5-enyl]-1,3-dioxan-2-yl]benzoate.

Molecular Properties

Compound Name[4-[[3,5-difluoro-4-(trifluoromethoxy)phenoxy]-difluoromethyl]cyclohexyl] 2,6-difluoro-4-[5-[(E)-hept-5-enyl]-1,3-dioxan-2-yl]benzoate
PubChem CID122577091
Molecular FormulaC32H33F9O6
Molecular Weight684.59 g/mol
Exact Mass684.21
IUPAC Name[4-[[3,5-difluoro-4-(trifluoromethoxy)phenoxy]-difluoromethyl]cyclohexyl] 2,6-difluoro-4-[5-[(E)-hept-5-enyl]-1,3-dioxan-2-yl]benzoate
SMILESC/C=C/CCCCC1COC(c2cc(F)c(C(=O)OC3CCC(C(F)(F)Oc4cc(F)c(OC(F)(F)F)c(F)c4)CC3)c(F)c2)OC1
InChIInChI=1S/C32H33F9O6/c1-2-3-4-5-6-7-18-16-43-30(44-17-18)19-12-23(33)27(24(34)13-19)29(42)45-21-10-8-20(9-11-21)31(37,38)46-22-14-25(35)28(26(36)15-22)47-32(39,40)41/h2-3,12-15,18,20-21,30H,4-11,16-17H2,1H3/b3-2+
InChIKeyDJHORZYLRZSRRF-NSCUHMNNSA-N
XLogP9.33
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500684.59
LogP ≤ 59.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[3,5-difluoro-4-(trifluoromethoxy)phenyl] 4-(5-butyl-1,3-dioxan-2-yl)-2,6-difluorobenzoate
CID 154526951
2-[4-[[4-[[3,5-difluoro-4-(trifluoromethoxy)phenyl]methoxy]-3,5-difluorophenoxy]-difluoromethyl]phenyl]-5-[(E)-pent-3-enyl]-1,3-dioxane
CID 122577146
2-[3,5-difluoro-4-(fluoromethyl)phenyl]-5-[(E)-pent-3-enyl]-1,3-dioxane
CID 70950758
2-[4-[[3,5-difluoro-4-(trifluoromethoxy)phenoxy]-difluoromethyl]cyclohexyl]-5-propyloxane
CID 126501483
1,3-difluoro-5-[2-[4-[4-[(E)-hex-4-enyl]cyclohexyl]cyclohexyl]ethyl]-2-(trifluoromethoxy)benzene
CID 67589702
2-[4-[chloro(difluoro)methyl]-3,5-difluorophenyl]-5-[2-[4-[(E)-pent-3-enyl]cyclohexyl]ethyl]-1,3-dioxane
CID 20653916
1-[difluoro-[4-[(E)-2-[4-[2-[4-[(E)-hept-5-enyl]cyclohexyl]ethyl]cyclohexyl]ethenyl]cyclohexyl]methoxy]-3-fluorobenzene
CID 122502348
2-[4-[4-[[4-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-3-fluorophenoxy]-difluoromethyl]-3,5-difluorophenyl]-3-fluorophenyl]-5-pentyl-1,3-dioxane
CID 59328516
5-[[4-[2-[4-[difluoro-(4-propylcyclohexyl)methoxy]cyclohexyl]ethynyl]cyclohexyl]-difluoromethoxy]-1,3-difluoro-2-(trifluoromethoxy)benzene
CID 89280449
2-[4-[[4-[[4-[difluoro(trifluoromethoxy)methyl]-3,5-difluorophenoxy]-difluoromethyl]-3,5-difluorophenoxy]-difluoromethyl]cyclohexyl]-5-heptyl-1,3-dioxane
CID 90180201
4-[[2,6-difluoro-4-(5-propyl-1,3-dioxan-2-yl)phenyl]-difluoromethoxy]-2,6-difluorophenol
CID 90282497
1,3-difluoro-5-[2-(4-pent-3-enylcyclohexyl)ethyl]-2-(trifluoromethoxy)benzene
CID 54261230

Frequently Asked Questions

What is the IUPAC name of [4-[[3,5-difluoro-4-(trifluoromethoxy)phenoxy]-difluoromethyl]cyclohexyl] 2,6-difluoro-4-[5-[(E)-hept-5-enyl]-1,3-dioxan-2-yl]benzoate?
The IUPAC name of [4-[[3,5-difluoro-4-(trifluoromethoxy)phenoxy]-difluoromethyl]cyclohexyl] 2,6-difluoro-4-[5-[(E)-hept-5-enyl]-1,3-dioxan-2-yl]benzoate (CID 122577091) is [4-[[3,5-difluoro-4-(trifluoromethoxy)phenoxy]-difluoromethyl]cyclohexyl] 2,6-difluoro-4-[5-[(E)-hept-5-enyl]-1,3-dioxan-2-yl]benzoate.
What is the SMILES notation for [4-[[3,5-difluoro-4-(trifluoromethoxy)phenoxy]-difluoromethyl]cyclohexyl] 2,6-difluoro-4-[5-[(E)-hept-5-enyl]-1,3-dioxan-2-yl]benzoate?
The canonical SMILES for [4-[[3,5-difluoro-4-(trifluoromethoxy)phenoxy]-difluoromethyl]cyclohexyl] 2,6-difluoro-4-[5-[(E)-hept-5-enyl]-1,3-dioxan-2-yl]benzoate is C/C=C/CCCCC1COC(c2cc(F)c(C(=O)OC3CCC(C(F)(F)Oc4cc(F)c(OC(F)(F)F)c(F)c4)CC3)c(F)c2)OC1.
What is the InChIKey of [4-[[3,5-difluoro-4-(trifluoromethoxy)phenoxy]-difluoromethyl]cyclohexyl] 2,6-difluoro-4-[5-[(E)-hept-5-enyl]-1,3-dioxan-2-yl]benzoate?
The InChIKey is DJHORZYLRZSRRF-NSCUHMNNSA-N. The full InChI is InChI=1S/C32H33F9O6/c1-2-3-4-5-6-7-18-16-43-30(44-17-18)19-12-23(33)27(24(34)13-19)29(42)45-21-10-8-20(9-11-21)31(37,38)46-22-14-25(35)28(26(36)15-22)47-32(39,40)41/h2-3,12-15,18,20-21,30H,4-11,16-17H2,1H3/b3-2+.
What are the key properties of [4-[[3,5-difluoro-4-(trifluoromethoxy)phenoxy]-difluoromethyl]cyclohexyl] 2,6-difluoro-4-[5-[(E)-hept-5-enyl]-1,3-dioxan-2-yl]benzoate?
[4-[[3,5-difluoro-4-(trifluoromethoxy)phenoxy]-difluoromethyl]cyclohexyl] 2,6-difluoro-4-[5-[(E)-hept-5-enyl]-1,3-dioxan-2-yl]benzoate has a molecular weight of 684.59 g/mol, XLogP of 9.33, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[3,5-difluoro-4-(trifluoromethoxy)phenoxy]-difluoromethyl]cyclohexyl] 2,6-difluoro-4-[5-[(E)-hept-5-enyl]-1,3-dioxan-2-yl]benzoate is sourced from PubChem (CID 122577091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).