[5-[2-(trifluoromethyl)benzoyl]oxy-4-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl] 2-(trifluoromethyl)benzoate

C27H18F6O4 — CID 174180185

IUPAC[5-[2-(trifluoromethyl)benzoyl]oxy-4-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl] 2-(trifluoromethyl)benzoate
SMILESO=C(Oc1cc2c(cc1OC(=O)c1ccccc1C(F)(F)F)C1CCC2C1)c1ccccc1C(F)(F)F
InChIInChI=1S/C27H18F6O4/c28-26(29,30)20-7-3-1-5-16(20)24(34)36-22-12-18-14-9-10-15(11-14)19(18)13-23(22)37-25(35)17-6-2-4-8-21(17)27(31,32)33/h1-8,12-15H,9-11H2
InChIKeyKNIZQQJGDXPQFB-UHFFFAOYSA-N
MW520.43 g/mol
LogP7.53
Rot. Bonds4

About [5-[2-(trifluoromethyl)benzoyl]oxy-4-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl] 2-(trifluoromethyl)benzoate

[5-[2-(trifluoromethyl)benzoyl]oxy-4-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl] 2-(trifluoromethyl)benzoate (PubChem CID 174180185) has the molecular formula C27H18F6O4 and a molecular weight of 520.43 g/mol. Its IUPAC name is [5-[2-(trifluoromethyl)benzoyl]oxy-4-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl] 2-(trifluoromethyl)benzoate.

Molecular Properties

Compound Name[5-[2-(trifluoromethyl)benzoyl]oxy-4-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl] 2-(trifluoromethyl)benzoate
PubChem CID174180185
Molecular FormulaC27H18F6O4
Molecular Weight520.43 g/mol
Exact Mass520.11
IUPAC Name[5-[2-(trifluoromethyl)benzoyl]oxy-4-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl] 2-(trifluoromethyl)benzoate
SMILESO=C(Oc1cc2c(cc1OC(=O)c1ccccc1C(F)(F)F)C1CCC2C1)c1ccccc1C(F)(F)F
InChIInChI=1S/C27H18F6O4/c28-26(29,30)20-7-3-1-5-16(20)24(34)36-22-12-18-14-9-10-15(11-14)19(18)13-23(22)37-25(35)17-6-2-4-8-21(17)27(31,32)33/h1-8,12-15H,9-11H2
InChIKeyKNIZQQJGDXPQFB-UHFFFAOYSA-N
XLogP7.53
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.43
LogP ≤ 57.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [5-[2-(trifluoromethyl)benzoyl]oxy-4-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl] 2-(trifluoromethyl)benzoate?
The IUPAC name of [5-[2-(trifluoromethyl)benzoyl]oxy-4-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl] 2-(trifluoromethyl)benzoate (CID 174180185) is [5-[2-(trifluoromethyl)benzoyl]oxy-4-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl] 2-(trifluoromethyl)benzoate.
What is the SMILES notation for [5-[2-(trifluoromethyl)benzoyl]oxy-4-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl] 2-(trifluoromethyl)benzoate?
The canonical SMILES for [5-[2-(trifluoromethyl)benzoyl]oxy-4-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl] 2-(trifluoromethyl)benzoate is O=C(Oc1cc2c(cc1OC(=O)c1ccccc1C(F)(F)F)C1CCC2C1)c1ccccc1C(F)(F)F.
What is the InChIKey of [5-[2-(trifluoromethyl)benzoyl]oxy-4-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl] 2-(trifluoromethyl)benzoate?
The InChIKey is KNIZQQJGDXPQFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H18F6O4/c28-26(29,30)20-7-3-1-5-16(20)24(34)36-22-12-18-14-9-10-15(11-14)19(18)13-23(22)37-25(35)17-6-2-4-8-21(17)27(31,32)33/h1-8,12-15H,9-11H2.
What are the key properties of [5-[2-(trifluoromethyl)benzoyl]oxy-4-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl] 2-(trifluoromethyl)benzoate?
[5-[2-(trifluoromethyl)benzoyl]oxy-4-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl] 2-(trifluoromethyl)benzoate has a molecular weight of 520.43 g/mol, XLogP of 7.53, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[2-(trifluoromethyl)benzoyl]oxy-4-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl] 2-(trifluoromethyl)benzoate is sourced from PubChem (CID 174180185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).