phenacyl 4-bromobenzoate

C15H11BrO3 — CID 569774

IUPACphenacyl 4-bromobenzoate
SMILESO=C(COC(=O)c1ccc(Br)cc1)c1ccccc1
InChIInChI=1S/C15H11BrO3/c16-13-8-6-12(7-9-13)15(18)19-10-14(17)11-4-2-1-3-5-11/h1-9H,10H2
InChIKeyQNLZQYLZCOCBLV-UHFFFAOYSA-N
MW319.15 g/mol
LogP3.49
Rot. Bonds4

About phenacyl 4-bromobenzoate

phenacyl 4-bromobenzoate (PubChem CID 569774) has the molecular formula C15H11BrO3 and a molecular weight of 319.15 g/mol. Its IUPAC name is phenacyl 4-bromobenzoate.

Molecular Properties

Compound Namephenacyl 4-bromobenzoate
PubChem CID569774
Molecular FormulaC15H11BrO3
Molecular Weight319.15 g/mol
Exact Mass317.99
IUPAC Namephenacyl 4-bromobenzoate
SMILESO=C(COC(=O)c1ccc(Br)cc1)c1ccccc1
InChIInChI=1S/C15H11BrO3/c16-13-8-6-12(7-9-13)15(18)19-10-14(17)11-4-2-1-3-5-11/h1-9H,10H2
InChIKeyQNLZQYLZCOCBLV-UHFFFAOYSA-N
XLogP3.49
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.15
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of phenacyl 4-bromobenzoate?
The IUPAC name of phenacyl 4-bromobenzoate (CID 569774) is phenacyl 4-bromobenzoate.
What is the SMILES notation for phenacyl 4-bromobenzoate?
The canonical SMILES for phenacyl 4-bromobenzoate is O=C(COC(=O)c1ccc(Br)cc1)c1ccccc1.
What is the InChIKey of phenacyl 4-bromobenzoate?
The InChIKey is QNLZQYLZCOCBLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11BrO3/c16-13-8-6-12(7-9-13)15(18)19-10-14(17)11-4-2-1-3-5-11/h1-9H,10H2.
What are the key properties of phenacyl 4-bromobenzoate?
phenacyl 4-bromobenzoate has a molecular weight of 319.15 g/mol, XLogP of 3.49, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for phenacyl 4-bromobenzoate is sourced from PubChem (CID 569774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).