(4-benzoylphenyl) 2-bromo-2-methylpropanoate

C17H15BrO3 — CID 59741508

IUPAC(4-benzoylphenyl) 2-bromo-2-methylpropanoate
SMILESCC(C)(Br)C(=O)Oc1ccc(C(=O)c2ccccc2)cc1
InChIInChI=1S/C17H15BrO3/c1-17(2,18)16(20)21-14-10-8-13(9-11-14)15(19)12-6-4-3-5-7-12/h3-11H,1-2H3
InChIKeyUNKQIPXCCNOPNI-UHFFFAOYSA-N
MW347.21 g/mol
LogP4.00
Rot. Bonds4

About (4-benzoylphenyl) 2-bromo-2-methylpropanoate

(4-benzoylphenyl) 2-bromo-2-methylpropanoate (PubChem CID 59741508) has the molecular formula C17H15BrO3 and a molecular weight of 347.21 g/mol. Its IUPAC name is (4-benzoylphenyl) 2-bromo-2-methylpropanoate.

Molecular Properties

Compound Name(4-benzoylphenyl) 2-bromo-2-methylpropanoate
PubChem CID59741508
Molecular FormulaC17H15BrO3
Molecular Weight347.21 g/mol
Exact Mass346.02
IUPAC Name(4-benzoylphenyl) 2-bromo-2-methylpropanoate
SMILESCC(C)(Br)C(=O)Oc1ccc(C(=O)c2ccccc2)cc1
InChIInChI=1S/C17H15BrO3/c1-17(2,18)16(20)21-14-10-8-13(9-11-14)15(19)12-6-4-3-5-7-12/h3-11H,1-2H3
InChIKeyUNKQIPXCCNOPNI-UHFFFAOYSA-N
XLogP4.00
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 ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(4-benzoylphenyl) 2,2-dimethylpentanoate
CID 70377336
11-(4-benzoylphenoxy)undecyl 2-bromo-2-methylpropanoate
CID 153483732
[4-(2-bromo-2-methylpropanoyl)oxyphenyl]-(4-hydroxyphenyl)-phenylsulfanium
CID 156684040
2,2-dimethylpropane;diphenylmethanone
CID 159191976
[4-[4-(4-benzoylphenoxy)phenoxy]phenyl]-phenylmethanone
CID 14669951
(4-hydroxyphenyl)-phenylmethanone;phenyl hydrogen carbonate
CID 118078754
[4-[1,2,2-tris[4-(2-bromo-2-methylpropanoyl)oxyphenyl]ethyl]phenyl] 2-bromo-2-methylpropanoate
CID 140527532
[4-[4-[2-[4-(4-benzoylphenoxy)phenyl]propan-2-yl]phenoxy]phenyl]-phenylmethanone
CID 70475696
[2-(2-bromo-2-methylpropanoyl)oxyphenyl] 2-bromo-2-methylpropanoate
CID 101006572
[4-(1-hydroxy-2-methylpropan-2-yl)oxyphenyl]-phenylmethanone
CID 145160096
[4-(2-bromo-2-methylpropanoyl)oxyphenyl]-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-phenylsulfanium
CID 156683866
(4-benzoylphenyl) 4-carbazol-9-yl-2,2,3-trimethylpentanoate
CID 154988230

Frequently Asked Questions

What is the IUPAC name of (4-benzoylphenyl) 2-bromo-2-methylpropanoate?
The IUPAC name of (4-benzoylphenyl) 2-bromo-2-methylpropanoate (CID 59741508) is (4-benzoylphenyl) 2-bromo-2-methylpropanoate.
What is the SMILES notation for (4-benzoylphenyl) 2-bromo-2-methylpropanoate?
The canonical SMILES for (4-benzoylphenyl) 2-bromo-2-methylpropanoate is CC(C)(Br)C(=O)Oc1ccc(C(=O)c2ccccc2)cc1.
What is the InChIKey of (4-benzoylphenyl) 2-bromo-2-methylpropanoate?
The InChIKey is UNKQIPXCCNOPNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrO3/c1-17(2,18)16(20)21-14-10-8-13(9-11-14)15(19)12-6-4-3-5-7-12/h3-11H,1-2H3.
What are the key properties of (4-benzoylphenyl) 2-bromo-2-methylpropanoate?
(4-benzoylphenyl) 2-bromo-2-methylpropanoate has a molecular weight of 347.21 g/mol, XLogP of 4.00, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-benzoylphenyl) 2-bromo-2-methylpropanoate is sourced from PubChem (CID 59741508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).