[2-(4-tert-butylbenzoyl)phenyl] acetate

C19H20O3 — CID 24722885

IUPAC[2-(4-tert-butylbenzoyl)phenyl] acetate
SMILESCC(=O)Oc1ccccc1C(=O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C19H20O3/c1-13(20)22-17-8-6-5-7-16(17)18(21)14-9-11-15(12-10-14)19(2,3)4/h5-12H,1-4H3
InChIKeyXHWTUMZIEUKXES-UHFFFAOYSA-N
MW296.37 g/mol
LogP4.14
Rot. Bonds3

About [2-(4-tert-butylbenzoyl)phenyl] acetate

[2-(4-tert-butylbenzoyl)phenyl] acetate (PubChem CID 24722885) has the molecular formula C19H20O3 and a molecular weight of 296.37 g/mol. Its IUPAC name is [2-(4-tert-butylbenzoyl)phenyl] acetate.

Molecular Properties

Compound Name[2-(4-tert-butylbenzoyl)phenyl] acetate
PubChem CID24722885
Molecular FormulaC19H20O3
Molecular Weight296.37 g/mol
Exact Mass296.14
IUPAC Name[2-(4-tert-butylbenzoyl)phenyl] acetate
SMILESCC(=O)Oc1ccccc1C(=O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C19H20O3/c1-13(20)22-17-8-6-5-7-16(17)18(21)14-9-11-15(12-10-14)19(2,3)4/h5-12H,1-4H3
InChIKeyXHWTUMZIEUKXES-UHFFFAOYSA-N
XLogP4.14
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.37
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[2-(2-acetyloxy-2-methylpropanoyl)phenyl] acetate
CID 146010575
[2-(2,3,4,5,6-pentafluorobenzoyl)phenyl] acetate
CID 24722923
(2R)-3-(2-acetyloxyphenyl)-2-methyl-3-oxo-2-phenylpropanoic acid
CID 91500999
potassium;2-acetyloxybenzoic acid;chloride
CID 161210106
2-acetyloxybenzoic acid;ethene
CID 67877309
(2-acetyloxybenzoyl)-sulfanylazanium
CID 173416352
[2-(1,1-dihydroxyethoxy)phenyl]-phenylmethanone
CID 139905658
[2-(1-phenylethenyl)phenyl] acetate
CID 162348205
[2-(2,3-dichlorobenzoyl)phenyl] acetate
CID 24722904
[2-(2-bromo-3-oxo-2,3-diphenylpropanoyl)phenyl] acetate
CID 12582111
[2-(2-hydroxyacetyl)phenyl] acetate
CID 101117820
zinc;bis(2-acetyloxybenzoate);dihydrate
CID 139063518

Frequently Asked Questions

What is the IUPAC name of [2-(4-tert-butylbenzoyl)phenyl] acetate?
The IUPAC name of [2-(4-tert-butylbenzoyl)phenyl] acetate (CID 24722885) is [2-(4-tert-butylbenzoyl)phenyl] acetate.
What is the SMILES notation for [2-(4-tert-butylbenzoyl)phenyl] acetate?
The canonical SMILES for [2-(4-tert-butylbenzoyl)phenyl] acetate is CC(=O)Oc1ccccc1C(=O)c1ccc(C(C)(C)C)cc1.
What is the InChIKey of [2-(4-tert-butylbenzoyl)phenyl] acetate?
The InChIKey is XHWTUMZIEUKXES-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20O3/c1-13(20)22-17-8-6-5-7-16(17)18(21)14-9-11-15(12-10-14)19(2,3)4/h5-12H,1-4H3.
What are the key properties of [2-(4-tert-butylbenzoyl)phenyl] acetate?
[2-(4-tert-butylbenzoyl)phenyl] acetate has a molecular weight of 296.37 g/mol, XLogP of 4.14, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-tert-butylbenzoyl)phenyl] acetate is sourced from PubChem (CID 24722885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).