[2-acetyloxy-5-(trifluoromethyl)benzoyl] 2-acetyloxy-5-(trifluoromethyl)benzoate

C20H12F6O7 — CID 141227321

IUPAC[2-acetyloxy-5-(trifluoromethyl)benzoyl] 2-acetyloxy-5-(trifluoromethyl)benzoate
SMILESCC(=O)Oc1ccc(C(F)(F)F)cc1C(=O)OC(=O)c1cc(C(F)(F)F)ccc1OC(C)=O
InChIInChI=1S/C20H12F6O7/c1-9(27)31-15-5-3-11(19(21,22)23)7-13(15)17(29)33-18(30)14-8-12(20(24,25)26)4-6-16(14)32-10(2)28/h3-8H,1-2H3
InChIKeyKHQWDMYZKZHPLK-UHFFFAOYSA-N
MW478.30 g/mol
LogP4.57
Rot. Bonds4

About [2-acetyloxy-5-(trifluoromethyl)benzoyl] 2-acetyloxy-5-(trifluoromethyl)benzoate

[2-acetyloxy-5-(trifluoromethyl)benzoyl] 2-acetyloxy-5-(trifluoromethyl)benzoate (PubChem CID 141227321) has the molecular formula C20H12F6O7 and a molecular weight of 478.30 g/mol. Its IUPAC name is [2-acetyloxy-5-(trifluoromethyl)benzoyl] 2-acetyloxy-5-(trifluoromethyl)benzoate.

Molecular Properties

Compound Name[2-acetyloxy-5-(trifluoromethyl)benzoyl] 2-acetyloxy-5-(trifluoromethyl)benzoate
PubChem CID141227321
Molecular FormulaC20H12F6O7
Molecular Weight478.30 g/mol
Exact Mass478.05
IUPAC Name[2-acetyloxy-5-(trifluoromethyl)benzoyl] 2-acetyloxy-5-(trifluoromethyl)benzoate
SMILESCC(=O)Oc1ccc(C(F)(F)F)cc1C(=O)OC(=O)c1cc(C(F)(F)F)ccc1OC(C)=O
InChIInChI=1S/C20H12F6O7/c1-9(27)31-15-5-3-11(19(21,22)23)7-13(15)17(29)33-18(30)14-8-12(20(24,25)26)4-6-16(14)32-10(2)28/h3-8H,1-2H3
InChIKeyKHQWDMYZKZHPLK-UHFFFAOYSA-N
XLogP4.57
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.30
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[2-[(E)-N-methoxy-C-methylcarbonimidoyl]-4-(trifluoromethyl)phenyl] acetate
CID 135053685
[2-bromo-4-(trifluoromethyl)phenyl] acetate
CID 67308529
2-acetyloxy-4-(trifluoromethyl)benzenesulfonate
CID 101450936
2-bromo-2,2-difluoro-1-[2-methoxy-5-(trifluoromethyl)phenyl]ethanone
CID 146009299
1-[2-methoxy-5-(trifluoromethyl)phenyl]-3-methylbut-2-en-1-one
CID 146009309
[2-(2-cyanothiophen-3-yl)-4-(trifluoromethyl)phenyl] acetate
CID 90742215
[2-acetyloxy-4-[2-(3,4-diacetyloxyphenyl)propan-2-yl]phenyl] acetate
CID 164830284
5-(trifluoromethyl)-2-trimethylsilyloxybenzoic acid
CID 167714402
[2-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]phenyl] acetate
CID 5018131
(4-tert-butyl-2-hydroxyphenyl) acetate
CID 13029116
methyl 2-methoxy-4-(trifluoromethyl)benzoate
CID 24728010
[2-iodo-3-methyl-5-(trifluoromethyl)phenyl] acetate
CID 146570662

Frequently Asked Questions

What is the IUPAC name of [2-acetyloxy-5-(trifluoromethyl)benzoyl] 2-acetyloxy-5-(trifluoromethyl)benzoate?
The IUPAC name of [2-acetyloxy-5-(trifluoromethyl)benzoyl] 2-acetyloxy-5-(trifluoromethyl)benzoate (CID 141227321) is [2-acetyloxy-5-(trifluoromethyl)benzoyl] 2-acetyloxy-5-(trifluoromethyl)benzoate.
What is the SMILES notation for [2-acetyloxy-5-(trifluoromethyl)benzoyl] 2-acetyloxy-5-(trifluoromethyl)benzoate?
The canonical SMILES for [2-acetyloxy-5-(trifluoromethyl)benzoyl] 2-acetyloxy-5-(trifluoromethyl)benzoate is CC(=O)Oc1ccc(C(F)(F)F)cc1C(=O)OC(=O)c1cc(C(F)(F)F)ccc1OC(C)=O.
What is the InChIKey of [2-acetyloxy-5-(trifluoromethyl)benzoyl] 2-acetyloxy-5-(trifluoromethyl)benzoate?
The InChIKey is KHQWDMYZKZHPLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12F6O7/c1-9(27)31-15-5-3-11(19(21,22)23)7-13(15)17(29)33-18(30)14-8-12(20(24,25)26)4-6-16(14)32-10(2)28/h3-8H,1-2H3.
What are the key properties of [2-acetyloxy-5-(trifluoromethyl)benzoyl] 2-acetyloxy-5-(trifluoromethyl)benzoate?
[2-acetyloxy-5-(trifluoromethyl)benzoyl] 2-acetyloxy-5-(trifluoromethyl)benzoate has a molecular weight of 478.30 g/mol, XLogP of 4.57, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-acetyloxy-5-(trifluoromethyl)benzoyl] 2-acetyloxy-5-(trifluoromethyl)benzoate is sourced from PubChem (CID 141227321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).