[2-(2-bromo-3-oxo-2,3-diphenylpropanoyl)phenyl] acetate

C23H17BrO4 — CID 12582111

IUPAC[2-(2-bromo-3-oxo-2,3-diphenylpropanoyl)phenyl] acetate
SMILESCC(=O)Oc1ccccc1C(=O)C(Br)(C(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C23H17BrO4/c1-16(25)28-20-15-9-8-14-19(20)22(27)23(24,18-12-6-3-7-13-18)21(26)17-10-4-2-5-11-17/h2-15H,1H3
InChIKeyXZESJFMGUOUDRH-UHFFFAOYSA-N
MW437.29 g/mol
LogP4.97
Rot. Bonds6

About [2-(2-bromo-3-oxo-2,3-diphenylpropanoyl)phenyl] acetate

[2-(2-bromo-3-oxo-2,3-diphenylpropanoyl)phenyl] acetate (PubChem CID 12582111) has the molecular formula C23H17BrO4 and a molecular weight of 437.29 g/mol. Its IUPAC name is [2-(2-bromo-3-oxo-2,3-diphenylpropanoyl)phenyl] acetate.

Molecular Properties

Compound Name[2-(2-bromo-3-oxo-2,3-diphenylpropanoyl)phenyl] acetate
PubChem CID12582111
Molecular FormulaC23H17BrO4
Molecular Weight437.29 g/mol
Exact Mass436.03
IUPAC Name[2-(2-bromo-3-oxo-2,3-diphenylpropanoyl)phenyl] acetate
SMILESCC(=O)Oc1ccccc1C(=O)C(Br)(C(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C23H17BrO4/c1-16(25)28-20-15-9-8-14-19(20)22(27)23(24,18-12-6-3-7-13-18)21(26)17-10-4-2-5-11-17/h2-15H,1H3
InChIKeyXZESJFMGUOUDRH-UHFFFAOYSA-N
XLogP4.97
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.29
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2R)-3-(2-acetyloxyphenyl)-2-methyl-3-oxo-2-phenylpropanoic acid
CID 91500999
[2-(1-phenylethenyl)phenyl] acetate
CID 162348205
[2-(2-acetyloxy-2-methylpropanoyl)phenyl] acetate
CID 146010575
[2-(4-tert-butylbenzoyl)phenyl] acetate
CID 24722885
potassium;2-acetyloxybenzoic acid;chloride
CID 161210106
2-acetyloxybenzoic acid;ethene
CID 67877309
2-[2-(2-acetyloxybenzoyl)oxybenzoyl]oxybenzoic acid
CID 67421543
sodium;2-acetyloxybenzoate;carbonic acid
CID 66790092
(2-acetyloxybenzoyl)-sulfanylazanium
CID 173416352
2-acetyloxybenzoic acid;azane;ethanol;hydrate
CID 174981083
2-acetyloxybenzoic acid;(E)-but-2-enedioic acid
CID 135328306
[2-(2-hydroxyacetyl)phenyl] acetate
CID 101117820

Frequently Asked Questions

What is the IUPAC name of [2-(2-bromo-3-oxo-2,3-diphenylpropanoyl)phenyl] acetate?
The IUPAC name of [2-(2-bromo-3-oxo-2,3-diphenylpropanoyl)phenyl] acetate (CID 12582111) is [2-(2-bromo-3-oxo-2,3-diphenylpropanoyl)phenyl] acetate.
What is the SMILES notation for [2-(2-bromo-3-oxo-2,3-diphenylpropanoyl)phenyl] acetate?
The canonical SMILES for [2-(2-bromo-3-oxo-2,3-diphenylpropanoyl)phenyl] acetate is CC(=O)Oc1ccccc1C(=O)C(Br)(C(=O)c1ccccc1)c1ccccc1.
What is the InChIKey of [2-(2-bromo-3-oxo-2,3-diphenylpropanoyl)phenyl] acetate?
The InChIKey is XZESJFMGUOUDRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17BrO4/c1-16(25)28-20-15-9-8-14-19(20)22(27)23(24,18-12-6-3-7-13-18)21(26)17-10-4-2-5-11-17/h2-15H,1H3.
What are the key properties of [2-(2-bromo-3-oxo-2,3-diphenylpropanoyl)phenyl] acetate?
[2-(2-bromo-3-oxo-2,3-diphenylpropanoyl)phenyl] acetate has a molecular weight of 437.29 g/mol, XLogP of 4.97, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-bromo-3-oxo-2,3-diphenylpropanoyl)phenyl] acetate is sourced from PubChem (CID 12582111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).