ethyl 5-(bromomethyl)-2-(3-ethoxy-3-oxopropyl)benzoate

C15H19BrO4 — CID 134648728

IUPACethyl 5-(bromomethyl)-2-(3-ethoxy-3-oxopropyl)benzoate
SMILESCCOC(=O)CCc1ccc(CBr)cc1C(=O)OCC
InChIInChI=1S/C15H19BrO4/c1-3-19-14(17)8-7-12-6-5-11(10-16)9-13(12)15(18)20-4-2/h5-6,9H,3-4,7-8,10H2,1-2H3
InChIKeyOCDMZKSQBVYBMJ-UHFFFAOYSA-N
MW343.22 g/mol
LogP3.25
Rot. Bonds7

About ethyl 5-(bromomethyl)-2-(3-ethoxy-3-oxopropyl)benzoate

ethyl 5-(bromomethyl)-2-(3-ethoxy-3-oxopropyl)benzoate (PubChem CID 134648728) has the molecular formula C15H19BrO4 and a molecular weight of 343.22 g/mol. Its IUPAC name is ethyl 5-(bromomethyl)-2-(3-ethoxy-3-oxopropyl)benzoate.

Molecular Properties

Compound Nameethyl 5-(bromomethyl)-2-(3-ethoxy-3-oxopropyl)benzoate
PubChem CID134648728
Molecular FormulaC15H19BrO4
Molecular Weight343.22 g/mol
Exact Mass342.05
IUPAC Nameethyl 5-(bromomethyl)-2-(3-ethoxy-3-oxopropyl)benzoate
SMILESCCOC(=O)CCc1ccc(CBr)cc1C(=O)OCC
InChIInChI=1S/C15H19BrO4/c1-3-19-14(17)8-7-12-6-5-11(10-16)9-13(12)15(18)20-4-2/h5-6,9H,3-4,7-8,10H2,1-2H3
InChIKeyOCDMZKSQBVYBMJ-UHFFFAOYSA-N
XLogP3.25
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.22
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-(bromomethyl)-4-(3-ethoxy-3-oxopropyl)benzoate
CID 134649746
methyl 5-(chloromethyl)-2-(3-ethoxy-3-oxopropyl)benzoate
CID 134649094
ethyl 2-(3-ethoxy-3-oxopropyl)-5-(trifluoromethyl)benzoate
CID 134644955
ethyl 5-(bromomethyl)-2-hydrazinylbenzoate
CID 134648710
ethyl 2-bromo-5-(bromomethyl)benzoate
CID 70701035
ethyl 4-(bromomethyl)-2-methylbenzoate
CID 21257185
ethyl 2-(hydroxymethyl)-5-(3-methoxy-3-oxopropyl)benzoate
CID 134643845
ethyl 2,5-dibutylbenzoate
CID 166059942
ethyl 2-(bromomethyl)-5-(2-cyanoethyl)benzoate
CID 134648738
ethyl 2-(3-ethoxy-3-oxopropyl)-4-hydroxybenzoate
CID 134641178
ethyl 3-[4-bromo-2-(bromomethyl)phenyl]propanoate
CID 131473835
ethyl 5-iodo-2-(3-methoxy-3-oxopropyl)benzoate
CID 134644712

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(bromomethyl)-2-(3-ethoxy-3-oxopropyl)benzoate?
The IUPAC name of ethyl 5-(bromomethyl)-2-(3-ethoxy-3-oxopropyl)benzoate (CID 134648728) is ethyl 5-(bromomethyl)-2-(3-ethoxy-3-oxopropyl)benzoate.
What is the SMILES notation for ethyl 5-(bromomethyl)-2-(3-ethoxy-3-oxopropyl)benzoate?
The canonical SMILES for ethyl 5-(bromomethyl)-2-(3-ethoxy-3-oxopropyl)benzoate is CCOC(=O)CCc1ccc(CBr)cc1C(=O)OCC.
What is the InChIKey of ethyl 5-(bromomethyl)-2-(3-ethoxy-3-oxopropyl)benzoate?
The InChIKey is OCDMZKSQBVYBMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BrO4/c1-3-19-14(17)8-7-12-6-5-11(10-16)9-13(12)15(18)20-4-2/h5-6,9H,3-4,7-8,10H2,1-2H3.
What are the key properties of ethyl 5-(bromomethyl)-2-(3-ethoxy-3-oxopropyl)benzoate?
ethyl 5-(bromomethyl)-2-(3-ethoxy-3-oxopropyl)benzoate has a molecular weight of 343.22 g/mol, XLogP of 3.25, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(bromomethyl)-2-(3-ethoxy-3-oxopropyl)benzoate is sourced from PubChem (CID 134648728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).