(3-oxo-2-phenylbutan-2-yl) 2-bromobenzoate

C17H15BrO3 — CID 102521738

IUPAC(3-oxo-2-phenylbutan-2-yl) 2-bromobenzoate
SMILESCC(=O)C(C)(OC(=O)c1ccccc1Br)c1ccccc1
InChIInChI=1S/C17H15BrO3/c1-12(19)17(2,13-8-4-3-5-9-13)21-16(20)14-10-6-7-11-15(14)18/h3-11H,1-2H3
InChIKeyCZPHAAIPOGDFNK-UHFFFAOYSA-N
MW347.21 g/mol
LogP4.11
Rot. Bonds4

About (3-oxo-2-phenylbutan-2-yl) 2-bromobenzoate

(3-oxo-2-phenylbutan-2-yl) 2-bromobenzoate (PubChem CID 102521738) has the molecular formula C17H15BrO3 and a molecular weight of 347.21 g/mol. Its IUPAC name is (3-oxo-2-phenylbutan-2-yl) 2-bromobenzoate.

Molecular Properties

Compound Name(3-oxo-2-phenylbutan-2-yl) 2-bromobenzoate
PubChem CID102521738
Molecular FormulaC17H15BrO3
Molecular Weight347.21 g/mol
Exact Mass346.02
IUPAC Name(3-oxo-2-phenylbutan-2-yl) 2-bromobenzoate
SMILESCC(=O)C(C)(OC(=O)c1ccccc1Br)c1ccccc1
InChIInChI=1S/C17H15BrO3/c1-12(19)17(2,13-8-4-3-5-9-13)21-16(20)14-10-6-7-11-15(14)18/h3-11H,1-2H3
InChIKeyCZPHAAIPOGDFNK-UHFFFAOYSA-N
XLogP4.11
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.21
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3-oxo-2-phenylbutan-2-yl) 2-bromobenzoate?
The IUPAC name of (3-oxo-2-phenylbutan-2-yl) 2-bromobenzoate (CID 102521738) is (3-oxo-2-phenylbutan-2-yl) 2-bromobenzoate.
What is the SMILES notation for (3-oxo-2-phenylbutan-2-yl) 2-bromobenzoate?
The canonical SMILES for (3-oxo-2-phenylbutan-2-yl) 2-bromobenzoate is CC(=O)C(C)(OC(=O)c1ccccc1Br)c1ccccc1.
What is the InChIKey of (3-oxo-2-phenylbutan-2-yl) 2-bromobenzoate?
The InChIKey is CZPHAAIPOGDFNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrO3/c1-12(19)17(2,13-8-4-3-5-9-13)21-16(20)14-10-6-7-11-15(14)18/h3-11H,1-2H3.
What are the key properties of (3-oxo-2-phenylbutan-2-yl) 2-bromobenzoate?
(3-oxo-2-phenylbutan-2-yl) 2-bromobenzoate has a molecular weight of 347.21 g/mol, XLogP of 4.11, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-oxo-2-phenylbutan-2-yl) 2-bromobenzoate is sourced from PubChem (CID 102521738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).