[2-(2,3,4,5,6-pentafluorobenzoyl)phenyl] acetate

C15H7F5O3 — CID 24722923

IUPAC[2-(2,3,4,5,6-pentafluorobenzoyl)phenyl] acetate
SMILESCC(=O)Oc1ccccc1C(=O)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C15H7F5O3/c1-6(21)23-8-5-3-2-4-7(8)15(22)9-10(16)12(18)14(20)13(19)11(9)17/h2-5H,1H3
InChIKeySGKZZZVBBZXION-UHFFFAOYSA-N
MW330.21 g/mol
LogP3.54
Rot. Bonds3

About [2-(2,3,4,5,6-pentafluorobenzoyl)phenyl] acetate

[2-(2,3,4,5,6-pentafluorobenzoyl)phenyl] acetate (PubChem CID 24722923) has the molecular formula C15H7F5O3 and a molecular weight of 330.21 g/mol. Its IUPAC name is [2-(2,3,4,5,6-pentafluorobenzoyl)phenyl] acetate.

Molecular Properties

Compound Name[2-(2,3,4,5,6-pentafluorobenzoyl)phenyl] acetate
PubChem CID24722923
Molecular FormulaC15H7F5O3
Molecular Weight330.21 g/mol
Exact Mass330.03
IUPAC Name[2-(2,3,4,5,6-pentafluorobenzoyl)phenyl] acetate
SMILESCC(=O)Oc1ccccc1C(=O)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C15H7F5O3/c1-6(21)23-8-5-3-2-4-7(8)15(22)9-10(16)12(18)14(20)13(19)11(9)17/h2-5H,1H3
InChIKeySGKZZZVBBZXION-UHFFFAOYSA-N
XLogP3.54
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.21
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[2-(4-tert-butylbenzoyl)phenyl] acetate
CID 24722885
potassium;2-acetyloxybenzoic acid;chloride
CID 161210106
2-acetyloxybenzoic acid;ethene
CID 67877309
(2-acetyloxybenzoyl)-sulfanylazanium
CID 173416352
[2-(2,3-dichlorobenzoyl)phenyl] acetate
CID 24722904
[2-(2-hydroxyacetyl)phenyl] acetate
CID 101117820
zinc;bis(2-acetyloxybenzoate);dihydrate
CID 139063518
CID 67784645
CID 67784645
2-[2-(2-acetyloxybenzoyl)oxybenzoyl]oxybenzoic acid
CID 67421543
sodium;2-acetyloxybenzoate;carbonic acid
CID 66790092
[2-(2-aminoacetyl)phenyl] acetate
CID 129189924
[2-(acetylcarbamoyl)phenyl] acetate
CID 12538006

Frequently Asked Questions

What is the IUPAC name of [2-(2,3,4,5,6-pentafluorobenzoyl)phenyl] acetate?
The IUPAC name of [2-(2,3,4,5,6-pentafluorobenzoyl)phenyl] acetate (CID 24722923) is [2-(2,3,4,5,6-pentafluorobenzoyl)phenyl] acetate.
What is the SMILES notation for [2-(2,3,4,5,6-pentafluorobenzoyl)phenyl] acetate?
The canonical SMILES for [2-(2,3,4,5,6-pentafluorobenzoyl)phenyl] acetate is CC(=O)Oc1ccccc1C(=O)c1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of [2-(2,3,4,5,6-pentafluorobenzoyl)phenyl] acetate?
The InChIKey is SGKZZZVBBZXION-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H7F5O3/c1-6(21)23-8-5-3-2-4-7(8)15(22)9-10(16)12(18)14(20)13(19)11(9)17/h2-5H,1H3.
What are the key properties of [2-(2,3,4,5,6-pentafluorobenzoyl)phenyl] acetate?
[2-(2,3,4,5,6-pentafluorobenzoyl)phenyl] acetate has a molecular weight of 330.21 g/mol, XLogP of 3.54, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,3,4,5,6-pentafluorobenzoyl)phenyl] acetate is sourced from PubChem (CID 24722923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).