[4-[4-(trifluoromethoxy)phenoxy]carbonylphenyl] 7-oxabicyclo[4.1.0]heptane-3-carboxylate

C21H17F3O6 — CID 58220304

IUPAC[4-[4-(trifluoromethoxy)phenoxy]carbonylphenyl] 7-oxabicyclo[4.1.0]heptane-3-carboxylate
SMILESO=C(Oc1ccc(OC(F)(F)F)cc1)c1ccc(OC(=O)C2CCC3OC3C2)cc1
InChIInChI=1S/C21H17F3O6/c22-21(23,24)30-16-8-6-15(7-9-16)27-19(25)12-1-4-14(5-2-12)28-20(26)13-3-10-17-18(11-13)29-17/h1-2,4-9,13,17-18H,3,10-11H2
InChIKeyHDMPKHWNUANDBW-UHFFFAOYSA-N
MW422.36 g/mol
LogP4.28
Rot. Bonds5

About [4-[4-(trifluoromethoxy)phenoxy]carbonylphenyl] 7-oxabicyclo[4.1.0]heptane-3-carboxylate

[4-[4-(trifluoromethoxy)phenoxy]carbonylphenyl] 7-oxabicyclo[4.1.0]heptane-3-carboxylate (PubChem CID 58220304) has the molecular formula C21H17F3O6 and a molecular weight of 422.36 g/mol. Its IUPAC name is [4-[4-(trifluoromethoxy)phenoxy]carbonylphenyl] 7-oxabicyclo[4.1.0]heptane-3-carboxylate.

Molecular Properties

Compound Name[4-[4-(trifluoromethoxy)phenoxy]carbonylphenyl] 7-oxabicyclo[4.1.0]heptane-3-carboxylate
PubChem CID58220304
Molecular FormulaC21H17F3O6
Molecular Weight422.36 g/mol
Exact Mass422.10
IUPAC Name[4-[4-(trifluoromethoxy)phenoxy]carbonylphenyl] 7-oxabicyclo[4.1.0]heptane-3-carboxylate
SMILESO=C(Oc1ccc(OC(F)(F)F)cc1)c1ccc(OC(=O)C2CCC3OC3C2)cc1
InChIInChI=1S/C21H17F3O6/c22-21(23,24)30-16-8-6-15(7-9-16)27-19(25)12-1-4-14(5-2-12)28-20(26)13-3-10-17-18(11-13)29-17/h1-2,4-9,13,17-18H,3,10-11H2
InChIKeyHDMPKHWNUANDBW-UHFFFAOYSA-N
XLogP4.28
TPSA74.36 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.36
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

[4-(4-propoxyphenoxy)carbonylphenyl] 7-oxabicyclo[4.1.0]heptane-3-carboxylate
CID 58220405
[4-[4-[4-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)butoxy]phenoxy]carbonylphenyl] 7-oxabicyclo[4.1.0]heptane-3-carboxylate
CID 58220286
(4-methoxyphenyl) 4-[4-(dihydroxymethyl)cyclohexanecarbonyl]oxybenzoate
CID 134467382
[3-methyl-4-[4-[4-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)butoxy]benzoyl]oxyphenyl] 7-oxabicyclo[4.1.0]heptane-3-carboxylate
CID 58220368
[4-(trifluoromethoxy)phenyl] 4-[4-(oxiran-2-yl)butoxy]benzoate
CID 59318850
(4-phenylphenyl) 4-(trifluoromethoxy)benzoate
CID 7926515
(4-fluorophenyl) 4-(4-propylcyclohexanecarbonyl)oxybenzoate
CID 22131611
bis[4-[4-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)butoxy]phenyl] cyclohexane-1,4-dicarboxylate
CID 58220409
cyclohexyl-[4-(trifluoromethoxy)phenyl]methanone
CID 114962182
[(1S,5R)-8-azabicyclo[3.2.1]octan-8-yl]-[4-(trifluoromethoxy)phenyl]methanone
CID 175967606
[6-[4-(trifluoromethoxy)benzoyl]oxy-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl] 4-hydroxybenzoate
CID 118146362
[4-[4-(4-methoxycyclohexanecarbonyl)oxycyclohexanecarbonyl]oxyphenyl] 4-methoxybenzoate
CID 163885438

Frequently Asked Questions

What is the IUPAC name of [4-[4-(trifluoromethoxy)phenoxy]carbonylphenyl] 7-oxabicyclo[4.1.0]heptane-3-carboxylate?
The IUPAC name of [4-[4-(trifluoromethoxy)phenoxy]carbonylphenyl] 7-oxabicyclo[4.1.0]heptane-3-carboxylate (CID 58220304) is [4-[4-(trifluoromethoxy)phenoxy]carbonylphenyl] 7-oxabicyclo[4.1.0]heptane-3-carboxylate.
What is the SMILES notation for [4-[4-(trifluoromethoxy)phenoxy]carbonylphenyl] 7-oxabicyclo[4.1.0]heptane-3-carboxylate?
The canonical SMILES for [4-[4-(trifluoromethoxy)phenoxy]carbonylphenyl] 7-oxabicyclo[4.1.0]heptane-3-carboxylate is O=C(Oc1ccc(OC(F)(F)F)cc1)c1ccc(OC(=O)C2CCC3OC3C2)cc1.
What is the InChIKey of [4-[4-(trifluoromethoxy)phenoxy]carbonylphenyl] 7-oxabicyclo[4.1.0]heptane-3-carboxylate?
The InChIKey is HDMPKHWNUANDBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F3O6/c22-21(23,24)30-16-8-6-15(7-9-16)27-19(25)12-1-4-14(5-2-12)28-20(26)13-3-10-17-18(11-13)29-17/h1-2,4-9,13,17-18H,3,10-11H2.
What are the key properties of [4-[4-(trifluoromethoxy)phenoxy]carbonylphenyl] 7-oxabicyclo[4.1.0]heptane-3-carboxylate?
[4-[4-(trifluoromethoxy)phenoxy]carbonylphenyl] 7-oxabicyclo[4.1.0]heptane-3-carboxylate has a molecular weight of 422.36 g/mol, XLogP of 4.28, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(trifluoromethoxy)phenoxy]carbonylphenyl] 7-oxabicyclo[4.1.0]heptane-3-carboxylate is sourced from PubChem (CID 58220304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).