[3-[2-(trifluoromethyl)benzoyl]oxyphenyl] 2-(trifluoromethyl)benzoate

C22H12F6O4 — CID 91726272

IUPAC[3-[2-(trifluoromethyl)benzoyl]oxyphenyl] 2-(trifluoromethyl)benzoate
SMILESO=C(Oc1cccc(OC(=O)c2ccccc2C(F)(F)F)c1)c1ccccc1C(F)(F)F
InChIInChI=1S/C22H12F6O4/c23-21(24,25)17-10-3-1-8-15(17)19(29)31-13-6-5-7-14(12-13)32-20(30)16-9-2-4-11-18(16)22(26,27)28/h1-12H
InChIKeyZCEVTJFITDXMKO-UHFFFAOYSA-N
MW454.32 g/mol
LogP6.16
Rot. Bonds4

About [3-[2-(trifluoromethyl)benzoyl]oxyphenyl] 2-(trifluoromethyl)benzoate

[3-[2-(trifluoromethyl)benzoyl]oxyphenyl] 2-(trifluoromethyl)benzoate (PubChem CID 91726272) has the molecular formula C22H12F6O4 and a molecular weight of 454.32 g/mol. Its IUPAC name is [3-[2-(trifluoromethyl)benzoyl]oxyphenyl] 2-(trifluoromethyl)benzoate.

Molecular Properties

Compound Name[3-[2-(trifluoromethyl)benzoyl]oxyphenyl] 2-(trifluoromethyl)benzoate
PubChem CID91726272
Molecular FormulaC22H12F6O4
Molecular Weight454.32 g/mol
Exact Mass454.06
IUPAC Name[3-[2-(trifluoromethyl)benzoyl]oxyphenyl] 2-(trifluoromethyl)benzoate
SMILESO=C(Oc1cccc(OC(=O)c2ccccc2C(F)(F)F)c1)c1ccccc1C(F)(F)F
InChIInChI=1S/C22H12F6O4/c23-21(24,25)17-10-3-1-8-15(17)19(29)31-13-6-5-7-14(12-13)32-20(30)16-9-2-4-11-18(16)22(26,27)28/h1-12H
InChIKeyZCEVTJFITDXMKO-UHFFFAOYSA-N
XLogP6.16
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.32
LogP ≤ 56.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3,5-dimethylphenyl) 2-(trifluoromethyl)benzoate
CID 532425
[2-[2-(trifluoromethyl)benzoyl]oxyphenyl] 2-(trifluoromethyl)benzoate
CID 91726256
(4-chlorophenyl) 2-(trifluoromethyl)benzoate
CID 532424
(3-fluorophenyl) 5-fluoro-2-(trifluoromethyl)benzoate
CID 91730871
(4-cyanophenyl) 2-(trifluoromethyl)benzoate
CID 532427
[4-(4-fluorobenzoyl)phenyl] 2-(trifluoromethyl)benzoate
CID 7931113
methyl 2-(trifluoromethyl)benzoate
CID 2775578
[3-[2-(trifluoromethyl)benzoyl]phenyl] acetate
CID 24722930
(2,4-dichloronaphthalen-1-yl) 2-(trifluoromethyl)benzoate
CID 91726264
(3-methylphenyl) 2,5-bis(trifluoromethyl)benzoate
CID 91737832
[5-[2-(trifluoromethyl)benzoyl]oxy-4-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl] 2-(trifluoromethyl)benzoate
CID 174180185
2-[2-[3-(trifluoromethyl)phenoxy]carbonylphenyl]benzoate
CID 154390042

Frequently Asked Questions

What is the IUPAC name of [3-[2-(trifluoromethyl)benzoyl]oxyphenyl] 2-(trifluoromethyl)benzoate?
The IUPAC name of [3-[2-(trifluoromethyl)benzoyl]oxyphenyl] 2-(trifluoromethyl)benzoate (CID 91726272) is [3-[2-(trifluoromethyl)benzoyl]oxyphenyl] 2-(trifluoromethyl)benzoate.
What is the SMILES notation for [3-[2-(trifluoromethyl)benzoyl]oxyphenyl] 2-(trifluoromethyl)benzoate?
The canonical SMILES for [3-[2-(trifluoromethyl)benzoyl]oxyphenyl] 2-(trifluoromethyl)benzoate is O=C(Oc1cccc(OC(=O)c2ccccc2C(F)(F)F)c1)c1ccccc1C(F)(F)F.
What is the InChIKey of [3-[2-(trifluoromethyl)benzoyl]oxyphenyl] 2-(trifluoromethyl)benzoate?
The InChIKey is ZCEVTJFITDXMKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H12F6O4/c23-21(24,25)17-10-3-1-8-15(17)19(29)31-13-6-5-7-14(12-13)32-20(30)16-9-2-4-11-18(16)22(26,27)28/h1-12H.
What are the key properties of [3-[2-(trifluoromethyl)benzoyl]oxyphenyl] 2-(trifluoromethyl)benzoate?
[3-[2-(trifluoromethyl)benzoyl]oxyphenyl] 2-(trifluoromethyl)benzoate has a molecular weight of 454.32 g/mol, XLogP of 6.16, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-(trifluoromethyl)benzoyl]oxyphenyl] 2-(trifluoromethyl)benzoate is sourced from PubChem (CID 91726272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).