phenacyl 2-[4-(bromomethyl)phenyl]acetate

C17H15BrO3 — CID 570776

IUPACphenacyl 2-[4-(bromomethyl)phenyl]acetate
SMILESO=C(Cc1ccc(CBr)cc1)OCC(=O)c1ccccc1
InChIInChI=1S/C17H15BrO3/c18-11-14-8-6-13(7-9-14)10-17(20)21-12-16(19)15-4-2-1-3-5-15/h1-9H,10-12H2
InChIKeyBUQPIKAEKYNDAS-UHFFFAOYSA-N
MW347.21 g/mol
LogP3.55
Rot. Bonds6

About phenacyl 2-[4-(bromomethyl)phenyl]acetate

phenacyl 2-[4-(bromomethyl)phenyl]acetate (PubChem CID 570776) has the molecular formula C17H15BrO3 and a molecular weight of 347.21 g/mol. Its IUPAC name is phenacyl 2-[4-(bromomethyl)phenyl]acetate.

Molecular Properties

Compound Namephenacyl 2-[4-(bromomethyl)phenyl]acetate
PubChem CID570776
Molecular FormulaC17H15BrO3
Molecular Weight347.21 g/mol
Exact Mass346.02
IUPAC Namephenacyl 2-[4-(bromomethyl)phenyl]acetate
SMILESO=C(Cc1ccc(CBr)cc1)OCC(=O)c1ccccc1
InChIInChI=1S/C17H15BrO3/c18-11-14-8-6-13(7-9-14)10-17(20)21-12-16(19)15-4-2-1-3-5-15/h1-9H,10-12H2
InChIKeyBUQPIKAEKYNDAS-UHFFFAOYSA-N
XLogP3.55
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.21
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of phenacyl 2-[4-(bromomethyl)phenyl]acetate?
The IUPAC name of phenacyl 2-[4-(bromomethyl)phenyl]acetate (CID 570776) is phenacyl 2-[4-(bromomethyl)phenyl]acetate.
What is the SMILES notation for phenacyl 2-[4-(bromomethyl)phenyl]acetate?
The canonical SMILES for phenacyl 2-[4-(bromomethyl)phenyl]acetate is O=C(Cc1ccc(CBr)cc1)OCC(=O)c1ccccc1.
What is the InChIKey of phenacyl 2-[4-(bromomethyl)phenyl]acetate?
The InChIKey is BUQPIKAEKYNDAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrO3/c18-11-14-8-6-13(7-9-14)10-17(20)21-12-16(19)15-4-2-1-3-5-15/h1-9H,10-12H2.
What are the key properties of phenacyl 2-[4-(bromomethyl)phenyl]acetate?
phenacyl 2-[4-(bromomethyl)phenyl]acetate has a molecular weight of 347.21 g/mol, XLogP of 3.55, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for phenacyl 2-[4-(bromomethyl)phenyl]acetate is sourced from PubChem (CID 570776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).