phenacyl 3-bromo-4-methylbenzoate

C16H13BrO3 — CID 882326

IUPACphenacyl 3-bromo-4-methylbenzoate
SMILESCc1ccc(C(=O)OCC(=O)c2ccccc2)cc1Br
InChIInChI=1S/C16H13BrO3/c1-11-7-8-13(9-14(11)17)16(19)20-10-15(18)12-5-3-2-4-6-12/h2-9H,10H2,1H3
InChIKeyTYZPSIDFVJFTII-UHFFFAOYSA-N
MW333.18 g/mol
LogP3.80
Rot. Bonds4

About phenacyl 3-bromo-4-methylbenzoate

phenacyl 3-bromo-4-methylbenzoate (PubChem CID 882326) has the molecular formula C16H13BrO3 and a molecular weight of 333.18 g/mol. Its IUPAC name is phenacyl 3-bromo-4-methylbenzoate.

Molecular Properties

Compound Namephenacyl 3-bromo-4-methylbenzoate
PubChem CID882326
Molecular FormulaC16H13BrO3
Molecular Weight333.18 g/mol
Exact Mass332.00
IUPAC Namephenacyl 3-bromo-4-methylbenzoate
SMILESCc1ccc(C(=O)OCC(=O)c2ccccc2)cc1Br
InChIInChI=1S/C16H13BrO3/c1-11-7-8-13(9-14(11)17)16(19)20-10-15(18)12-5-3-2-4-6-12/h2-9H,10H2,1H3
InChIKeyTYZPSIDFVJFTII-UHFFFAOYSA-N
XLogP3.80
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.18
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

phenacyl 4-bromo-3-nitrobenzoate
CID 1422605
[2-(4-bromophenyl)-2-oxoethyl] 3-phenoxybenzoate
CID 7701050
phenacyl 4-aminobenzoate
CID 781350
[2-(4-benzoyloxyphenyl)-2-oxoethyl] 3-bromobenzoate
CID 1218403
phenacyl 3-(dimethylamino)benzoate
CID 624872
[2-(4-bromophenyl)-2-oxoethyl] 3-fluorobenzoate
CID 19132570
phenacyl 5-bromopyridine-3-carboxylate
CID 2586792
phenacyl 2-(2-methylphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 1035034
phenacyl 2-methyl-1-phenylbenzimidazole-5-carboxylate
CID 7043609
[2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 3-bromo-4-methoxybenzoate
CID 7647915
[2-oxo-2-(4-phenylphenyl)ethyl] 3-methoxybenzoate
CID 795003
[2-(4-acetyloxyphenyl)-2-oxoethyl] benzoate
CID 4569147

Frequently Asked Questions

What is the IUPAC name of phenacyl 3-bromo-4-methylbenzoate?
The IUPAC name of phenacyl 3-bromo-4-methylbenzoate (CID 882326) is phenacyl 3-bromo-4-methylbenzoate.
What is the SMILES notation for phenacyl 3-bromo-4-methylbenzoate?
The canonical SMILES for phenacyl 3-bromo-4-methylbenzoate is Cc1ccc(C(=O)OCC(=O)c2ccccc2)cc1Br.
What is the InChIKey of phenacyl 3-bromo-4-methylbenzoate?
The InChIKey is TYZPSIDFVJFTII-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrO3/c1-11-7-8-13(9-14(11)17)16(19)20-10-15(18)12-5-3-2-4-6-12/h2-9H,10H2,1H3.
What are the key properties of phenacyl 3-bromo-4-methylbenzoate?
phenacyl 3-bromo-4-methylbenzoate has a molecular weight of 333.18 g/mol, XLogP of 3.80, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for phenacyl 3-bromo-4-methylbenzoate is sourced from PubChem (CID 882326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).