[6-[4-(trifluoromethoxy)benzoyl]oxy-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl] 4-hydroxybenzoate

C26H19F3O6 — CID 118146362

IUPAC[6-[4-(trifluoromethoxy)benzoyl]oxy-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl] 4-hydroxybenzoate
SMILESO=C(Oc1ccc(OC(=O)c2ccc(OC(F)(F)F)cc2)c2c1C1CCC2C1)c1ccc(O)cc1
InChIInChI=1S/C26H19F3O6/c27-26(28,29)35-19-9-5-15(6-10-19)25(32)34-21-12-11-20(22-16-1-2-17(13-16)23(21)22)33-24(31)14-3-7-18(30)8-4-14/h3-12,16-17,30H,1-2,13H2
InChIKeyLTMKKHWYZYANQW-UHFFFAOYSA-N
MW484.43 g/mol
LogP6.09
Rot. Bonds5

About [6-[4-(trifluoromethoxy)benzoyl]oxy-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl] 4-hydroxybenzoate

[6-[4-(trifluoromethoxy)benzoyl]oxy-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl] 4-hydroxybenzoate (PubChem CID 118146362) has the molecular formula C26H19F3O6 and a molecular weight of 484.43 g/mol. Its IUPAC name is [6-[4-(trifluoromethoxy)benzoyl]oxy-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl] 4-hydroxybenzoate.

Molecular Properties

Compound Name[6-[4-(trifluoromethoxy)benzoyl]oxy-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl] 4-hydroxybenzoate
PubChem CID118146362
Molecular FormulaC26H19F3O6
Molecular Weight484.43 g/mol
Exact Mass484.11
IUPAC Name[6-[4-(trifluoromethoxy)benzoyl]oxy-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl] 4-hydroxybenzoate
SMILESO=C(Oc1ccc(OC(=O)c2ccc(OC(F)(F)F)cc2)c2c1C1CCC2C1)c1ccc(O)cc1
InChIInChI=1S/C26H19F3O6/c27-26(28,29)35-19-9-5-15(6-10-19)25(32)34-21-12-11-20(22-16-1-2-17(13-16)23(21)22)33-24(31)14-3-7-18(30)8-4-14/h3-12,16-17,30H,1-2,13H2
InChIKeyLTMKKHWYZYANQW-UHFFFAOYSA-N
XLogP6.09
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.43
LogP ≤ 56.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-fluoro-4-(4-methylcyclohexyl)phenyl] 4-(trifluoromethoxy)benzoate
CID 23534257
[6-[4-(prop-2-enoyloxymethoxy)benzoyl]oxy-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl] 4-(prop-2-enoyloxymethoxy)benzoate
CID 58309164
[3-fluoro-4-(trifluoromethoxy)phenyl] 4-(4-methylcyclohexyl)benzoate;[4-(trifluoromethoxy)phenyl] 4-(4-methylcyclohexyl)benzoate
CID 54485580
[3-fluoro-4-(trifluoromethoxy)phenyl] 4-cyclohexylbenzoate
CID 126565049
[4-[4-(trifluoromethoxy)phenoxy]carbonylphenyl] 7-oxabicyclo[4.1.0]heptane-3-carboxylate
CID 58220304
4-(trifluoromethoxy)benzoic acid;hydrochloride
CID 70271899
(4-phenylphenyl) 4-(trifluoromethoxy)benzoate
CID 7926515
[3-chloro-4-(4-hydroxybenzoyl)oxyphenyl] 4-hydroxybenzoate
CID 58982807
cyclohexyl-[4-(trifluoromethoxy)phenyl]methanone
CID 114962182
3-cyclopropyl-2-fluoro-6-[4-(trifluoromethoxy)phenoxy]benzoyl chloride
CID 137406421
CID 59303798
CID 59303798
phosphanyl-[4-(trifluoromethoxy)phenyl]methanone
CID 170761962

Frequently Asked Questions

What is the IUPAC name of [6-[4-(trifluoromethoxy)benzoyl]oxy-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl] 4-hydroxybenzoate?
The IUPAC name of [6-[4-(trifluoromethoxy)benzoyl]oxy-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl] 4-hydroxybenzoate (CID 118146362) is [6-[4-(trifluoromethoxy)benzoyl]oxy-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl] 4-hydroxybenzoate.
What is the SMILES notation for [6-[4-(trifluoromethoxy)benzoyl]oxy-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl] 4-hydroxybenzoate?
The canonical SMILES for [6-[4-(trifluoromethoxy)benzoyl]oxy-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl] 4-hydroxybenzoate is O=C(Oc1ccc(OC(=O)c2ccc(OC(F)(F)F)cc2)c2c1C1CCC2C1)c1ccc(O)cc1.
What is the InChIKey of [6-[4-(trifluoromethoxy)benzoyl]oxy-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl] 4-hydroxybenzoate?
The InChIKey is LTMKKHWYZYANQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19F3O6/c27-26(28,29)35-19-9-5-15(6-10-19)25(32)34-21-12-11-20(22-16-1-2-17(13-16)23(21)22)33-24(31)14-3-7-18(30)8-4-14/h3-12,16-17,30H,1-2,13H2.
What are the key properties of [6-[4-(trifluoromethoxy)benzoyl]oxy-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl] 4-hydroxybenzoate?
[6-[4-(trifluoromethoxy)benzoyl]oxy-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl] 4-hydroxybenzoate has a molecular weight of 484.43 g/mol, XLogP of 6.09, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[4-(trifluoromethoxy)benzoyl]oxy-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl] 4-hydroxybenzoate is sourced from PubChem (CID 118146362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).